# 369 - interactive session: applied mathematics and ... › sites › default › files › files...

BOARD NUMBER

Title First Name Last Name Paper Number

600Towards Field Wide Production Optimization for Upstream Field Recovery: A Holistic Analysis and Optimisation Framework of the Upstream Field from Reservoir to Host Facility

Shakeel Ramjanee* 369b

602 SMBLtoODEpy: A Software Program for Converting SBML Models into ODE Models in Python

Steve M. Ruggiero 369a

603 GPU-Accelerated Flow Simulations in Mesoporous Source Rocks with Many-Body Dissipative Particle Dynamics

Yidong Xia 369c

604 Optimal Bayesian Experiment Design for Constrained Nonlinear Dynamic Systems Using Stochastic Surrogate Models

Joel Paulson 369e

605 Numerical Simulation to Predict Motor Bearing Damage By Electrical Pulses Yu Miao 369f

606 Model-Based Hazard Monitoring and Process Safety Control Using Model Predictive Control

Qingqing Xu 369g

607 Determine Mixing Effects Onto the Polymeric Microstructure of Ldpe with a Compartmentalized Hybrid-Numerical-Stochastical Model

Oliver Salman 369h

608 Multiple Experts: Using the Mahalanobis Metric to Fuse Data from Different Partial Observations

David Sroczynski 369i

609 Dissipative Particle Dynamics Model for Flow Past a Circular Obstacle in a Microchannel at Low Reynolds Number

Waqas Waheed 369j

610 Comparison of Finite Volume and Lattice Boltzmann Methods for Simulations of Multicomponent Flows

Orest Shardt 369m

611 A Control Strategy for Thermostating and Barostating Molecular Dynamics Simulations

Shih-Han Wang 369n

# 369 - Interactive Session: Applied Mathematics and Numerical AnalysisTuesday, November 12, 2019 3:30 PM - 5:00 PM

Regency Ballroom R/S, Hyatt Regency Orlando

*Presenting Multiple Posters in Tuesday Sessions

BOARD NUMBER


613 Computer Vision Improvised Cell Detection for Lab-on-a-Chip Diagnostics Point Care Solutions

Sagar Srinivas* 370a

613 Computer Vision Improvised Cell Detection for Lab-on-a-Chip Diagnostics Point Care Solutions

Vishnu Masampally* 370a

614 Cognitive Autonomous Agents for Process Abnormal Behaviour Detection: An Application of Artificial Intelligence

Vishnu Masampally* 370u

615 Probabilistic PCA for Multivariate Process Monitoring and Comparison with PCA Weike Sun 370b

616 A Holistic Approach for the Development and Test of an Information System Holger Mayer 370c

617 A Data-Driven Approach for Parameter Estimation of Stochastic Models By Using Machine Learning Techniques

Chunbing Huang 370d

618 Hybrid Cutpoint Optimization Using Improved Swing-Cut Method and Data Analytics for Crude-Oil Distillation Towers

Robert E. Franzoi* 370e

621 Quantitative Evaluation of Grouping Complex Substances and Sorbent Material Design: Delivering Data-Informed Insights

Burcu Beykal 370f

622 Experimental Validation of Methods for Optimizing Remaining Useful Life (RUL) Jose O. A. Matias* 370g

624 Prediction of Pressure Drop of Platforming Exchanger in a Continuous Catalytic Reforming Unit

Fangyuan Ma 370h

625 A Stochastic Programming for Optimal Fence Line Monitoring and Detection of Toxic and Flammable Gases Using Fixed and Mobile Sensors

Dongho Kwak 370j

626 Constrained Parameter Identification Algorithms for Dual-Rate Systems with Inter-Sample Output Prediction

Satish J. Parulekar* 370i

628 Hierarchical Multi-Class Segmentation for Identification of MIMO Systems from Historical Data

S. Manikandan 370k

629 Semi-Automatic Method to Optimize Multi-Lamp High Flux Solar Simulators Utilizing Machine Learning Algorithms

Konstantinos E. Kakosimos 370l

630 Machine Learning for Biorefining: Towards a Universal Kinetic Model of Wood Deconstruction

Yankai Cao 370m

631 Constructing Interpretable and Accurate Model Combining Decision Tree and Random Forest

Naoto Shimizu 370n

632 New Evaluation Method of Soft Sensors Considering Characteristics of Time Series Data

Takumi Kojima 370o

633 Model-Based Optimization of Laser-Reduced Graphene with Sparse Datasets Patrick A. Johnson 370p

634 Reverse Mapping of Nonlinear Process Responses By a Trained Neural Network Tapan Bagchi 370q

635 Development of an Image Analysis Tool for High-Speed Imaging Data in a Dropwise Additive Manufacturing Process

Andrew J. Radcliffe 370r

636 GPU Parallel Forward and Backward Selection for Model Building Benjamin Sauk 370s

637Going through the Disruptive Transformations in Chemical Industrial Practices : Impact of Expert Systems and Artificial Intelligence on Automation and Decision Making

Raju Yerolla 370t

638 Machine Learning-Based Surrogate Modeling and Optimization: Application to Systematic Process Intensification Using Building Block Superstructure

Sun Hye Kim 370v

# 370 - Interactive Session: Data and Information SystemsTuesday, November 12, 2019 3:30 PM - 5:00 PM



BOARD NUMBER


47 Water Content Detection in Wood Chips By Near Infrared Reflectance Forest Dewberry 371ai

612 Disruptive Artificial Intelligence (Reinforcement Learning) Based Predictive Control Sagar Srinivas* 371aa

623 Simultaneous Model Structure Identification, Parameter Estimation and Process Optimization Via Output Modifier Adaptation

Jose O. A. Matias* 371af

627 Multi-Rate Data-Driven Models for Lactic Acid Fermentation - Parameter Identificationand Prediction

Satish J. Parulekar* 371k

640 Optimal Control of a Fluid Bed Dryer Granulator Using Near Infrared Sensing with Advanced Process Control

Julián J.Navas González

371b

641 Particle Size Control Using Model Predictive Control for a Spray Drying Process ChristianBarreto-Hernandez

371c

642 Process Monitoring Based on Mutual Information–Multiblock Rolling Pin Vine Copula Shaojun Li* 371d

643 Nonlinear and Non-Gaussian Process Monitoring Based on Vine Copula and Robust Auto-Encoder Model

Shaojun Li* 371e

644 Conceptual Framework for Integrated Control and Design of Coupled Processes Andreas Himmel 371f

645 Stabilization-Oriented Learning Algorithm for Optimal Control of Nonlinear Control-Affine System

Yeonsoo Kim 371g

646 Nonlinear Model Predictive Control of a DC-DC Boost Converter with Constant Power Load: Classical and Explicit Approaches

OswaldoAndrés-Martínez

371h

647 An Efficient Approach to Solving Stochastic Optimal Control Problems with Application to Sustainability Assessment of a Complex Integrated Model

Vicente Rico-Ramirez 371i

648Observer-Based Adaptive Fuzzy Controller for Uncertain Nonstrict Nonlinear Systems with Unknown Control Directions Subject to Input and State Time Delays,Input Saturation

Antonios Armaou 371o

648Observer-Based Adaptive Fuzzy Controller for Uncertain Nonstrict Nonlinear Systems with Unknown Control Directions Subject to Input and State Time Delays,Input Saturation

MahdiKhajeh Talkhoncheh

371o

649 Handling Bounded and Unbounded Unsafe Sets in Control Lyapunov-Barrier Function-Based Model Predictive Control of Nonlinear Processes

Zhe Wu 371j

650 The Evolution of Approximated Kinetic Model Structures Marco Quaglio 371l

651 The Development of Multiparametric Model Predictive Controllers Via the Argonaut Framework

Justin Katz 371m

652 Estimator Based Inferential Control for C4 Splitting Process Using t-Sne Algorithm and Artificial Neural Network

Seungsik Cho 371n

653 Time-Varying Model Identification of Nonlinear Systems with Partially Known Model Structure: Application to NFκB Signaling Pathway Induced by LPS and BFA

Dongheon Lee 371p

654Modeling and Advanced Process Control of Supercritical Carbon Dioxide (sCO2)-Based Energy System

Gaurav Mirlekar 371q

655 Dynamic Optimization of a Natural Gas Combined Cycle (NGCC) Power Plant for Load-Following Operation

Yifan Wang 371r

656 Optimizing Tight Oil Recovery through a Single Well Alternating Production-Injection Procedure

Michael Nikolaou* 371s

657A Control Methodology for CO2 Injection to Optimize Tight Oil Production from a Fractured Horizontal Well

Michael Nikolaou* 371ah

658 Structural Evolution of the Electricity System in a below 2°C World Habiba A. Daggash 371t

659 Optimal Heating Profiles in Tubular Reactors with Solid-Phase Axial Wall Conduction for Isothermal Operation

SunjeevVenkateswaran

371u

660 Technology Value and Techno-Economic Criteria of Unicorn Technology for Carbon Capture and Sequestration for Electricity System Decarbonisation

Yoga Wienda Pratama 371v

661 Dynamic Modeling and Simulation of the Material Stress Profile in a Supercritical Pulverized Coal Boiler Under Load-Following Operation

Katherine Reynolds 371w

# 371 - Interactive Session: Systems and Process ControlTuesday, November 12, 2019 3:30 PM - 5:00 PM



662 Enterprise Wide Optimization of an Integrated Oil and Gas Company: Detailed Transportation and Simplified Refinery Models Integration

Luis Hoyos 371x

663 Gray-Box Model for Predicting Crystal Radius and Crystal Growth Rate of 300 mm Czochralski Single-Crystal Silicon Ingot Production Process

Shota Kato 371y

664 Design and MULTI-Objective Optimization of an Esterification Reaction and Separation to Production of Biodiesel

Camilo Monroy-Peña 371z

665 Polyolefin Process Modeling and Monitoring Niket Sharma 371ab

666 Adaptive Model Predictive Control with Scenario-Based Reference Optimization for Artificial Pancreas Systems

Iman Hajizadeh 371ad

667 Uncertainty and Disturbance Estimator (UDE) Based Model Predictive Control for Optimal Operation of Desulfurization Process

Shan Liu 371ae

668 Economic Model-Based Controller Design Framework to Optimize Shale Gas Production and Water Management in Hydraulic Fracturing

Kaiyu Cao 371ag

670 Simulation Software for the Assessment of Nonlinear and Adaptive Multivariable Control Algorithms

Mudassir Rashid 371aj

671 Enhancing Total Fracture Surface Area in Naturally Fractured Unconventional Reservoirs Via Model Predictive Control

Prashanth Siddhamshetty 371ak

672 Model Predictive Control in Continuous Biomanufacturing Utilizing In-Line Process Analytical Tools

Sobhana Sripada 371al


BOARD NUMBER


46 A Shortcut Model for Multicomponent Azeotropic Distillation Column Design Zheyu Jiang* 372z

619 Coefficient-Setups for Subset Selection in Model Structure Identification Problems Using MILP/Μ-I-Q-P

Robert E. Franzoi* 504a

673 Process Design Automation Using Reinforcement Learning Damdae Park 372c

674 Model-Based Identification of Process Operational Design Space Under Uncertainty Oleksiy V. Klymenko* 372b

675 A Methodology for Global Sensitivity Analysis for the Operation of Distributed Energy Systems Using a Two-Stage Approach

Oleksiy V. Klymenko* 373ah

676 A Simulation-Based Superstructure Optimization Approach for Process Synthesis and Design Under Uncertainty

Gürkan Sin 372d

677 Involving the Water-Energy-Waste Nexus in the Optimal Design of Total Integrated Residential Complexes

Jesús M. Nuñez-López 372e

678 Cost-Driven Heat Exchanger Network Synthesis Covering Practical Implementation Issues

Matthias Rathjens 372f

679 A Nonsmooth Formulation for Representing Unclassified Process Streams in Work and Heat Exchange Networks (WHENs)

Matias Vikse 372g

680 Optimal Synthesis of Cooling Water Systems Ricardo F.F. Pontes 372h

681 Involving Economic Incentives in Optimizing the Methanol Supply Chain Considering Conventional and Unconventional Resources

Esbeydi Villicaña 372i

682 Life Cycle Analysis of the Syngas-to-Aromatics Processes Wenlong Song 372j

683 Optimal Design and Operation of Biomass Waste Gasification for Energy and Biochar Production

Chi-Hwa Wang 372p

683 Optimal Design and Operation of Biomass Waste Gasification for Energy and Biochar Production

Xin He 372p

684 Air Pollutant Emissions and Regulatory Implications of Co-Processing Raw Bio-Oil in U.S. Petroleum Refineries

Arpit Bhatt 372k

685 The Influence of Renewable Penetration on Optimal Planning and Scheduling of Industrial Utility Plants: Economics, Environmental Impact, Flexibility and Resiliency

Chuan Zhang 372l

686 Development of Deep Direct-Use Geothermal System on West Virginia University Campus-Morgantown, WV

Nagasree Garapati 372m

687 Contribution of Upcycling Surplus Hydrogen to Design of a Sustainable Supply Chain: The Case Study of Northern Spain

Alfredo Ortiz 372n

688 Optimal Energy Storage in Batteries: A Convex Formulation for Definition of Charge/Discharge Schedules

Mariana Corengia 372o

689 The Use of Process Graph for the Design of Pyrolysis Oil Biorefinery Superstructure, and Optimization in Terms of Cost

AnamariaPaiva Pinheiro Pires

372q

690 Systematic Framework for Solvent Recovery, Reuse, and Recycling in Industries John Chea 372r

691 Alternative Generation and Evaluation Using a Design Framework: Case Study on Drug Substance Manufacturing Processes of Biopharmaceuticals

Haruku Shirahata 372s

692Simultaneous Optimization of Rigorous Reactor Design and Process Synthesis: Application to Direct CO2 Conversion of Methanol Hee Won Lee 372t

693 Simulated Moving Bed Chemical-Looping Combustion Reactor for Power Generation in Combined Cycle Power Plants

Chen Chen 372u

694General Techno-Economic Analysis for Electrochemical Coproduction of CO2

Reduction and Anodic OxidationUng Lee 372v

695 Microkinetic Model Reduction for Ethylene Oligomerization Reactor Optimization and Design

Kanishka Ghosh 372w

696 Spacing Design for Active Sorting of Drops in Millifluidic Network: A Genetic Algorithm-Based Approach

E.M. Arun Sankar 372x

697 Integration of Molecular Simulations and Computer-Aided Molecular Design to Enable Novel Azeotropic Separations

Bridgette Befort 372y

# 372 - Interactive Session: Systems and Process DesignTuesday, November 12, 2019 3:30 PM - 5:00 PM



BOARD NUMBER

Title First Name Last NamePaper

Number

620 On the Design and Solution of an Online Scheduling Optimization for Open-Loop and Closed-Loop Strategies

Robert E. Franzoi* 373a

698 Analysis of Carbon and Water Policies in the Optimal Design of Water Distribution Networks Involving Power-Desalination Plants

Aurora del Carmen

Munguía-López

373b

699 Sequential Dynamic Optimization of Multi-Stage Vacuum Swing Adsorption Zhimian Hao 373c

700 Data-Driven Prescriptive Maintenance Scheduling and Process OptimizationChristopher Kwadwo

Gordon 373d

701 A Computation Methodology for Energy Storage System Capacity Under Uncertainty Jun-Hyung Ryu 373e

702 Scheduling of Baseload Power Plants and Batteries with Integration of Renewables Rebecca Kim 373f

703 GPU Acceleration As Low Cost Enabling Technology for Optimization Based Synthesis of Novel Integrated Crystallizer-Wet Mill Systems

Botond Szilagyi 373g

704 Optimization of Water-Energy-Food Nexus Under Uncertainty: A Case Study of Mexico

Javier Tovar-Facio 373h

705 A Stochastic Approximation Method for Chance-Constrained Nonlinear Programs Rohit Kannan 373i

706 Two-Stage Nonlinear Robust Optimization of Effluent Treatment Network Under Uncertainty

SanjulaKammammettu

373j

707 Analysis of the Transient and Limit Distributions of Stochastic Linear Systems with Zonotopic Support Sets

Mario Eduardo Villanueva 373k

708 A Back-Off Approach for Simultaneous Design and Control for Large-Scale Applications Using an Adaptive Search Space

Luis A.Ricardez-Sandoval

373l

709 A Multi-Stakeholder Optimization for Total Energy Integrated Systems Luis Fernando Lira-Barragán 373m

710 Application of Multi-Objective Optimization Using Commercial Process Simulators Fabian Zapf 373n

711 Distributionally Robust Optimization Production and Maintenance Schedules AdriaenVerheyleweghen

373o

712 Effective Systematic Optimization Approach for Integrated Energy Systems: LNG Case Study

Mary Katebah 373p

713 Optimization of Symmetric Problems in Continuous Domain Jianping Li 373q

714 Optimal Design and Operation of Flexible Energy Polygeneration Systems Using Decomposition Algorithms

Avinash ShankarRammohan Subramanian

373r

715 Enhancing Petroleum Field Profitability Via Optimisation of Production and Injection Operations

Emmanuel I. Epelle 373s

716 Exploring Energy Landscapes Using the Directed Graph Laplacian Yorgos M. Psarellis 373t

717 Approximate Solution to Multi-Parametric Programming Problem Using Robust Optimization

Zukui Li 373u

718 Surrogate-Based Optimisation of Integrative Process Systems for Resource Recovery from Wastewater

Alex Durkin 373w

719 Global Optimization of a Class of Black-Box Problems M. M. Faruque Hasan 373x

720 Two-Stage Reinforcement Learning for Batch Bioprocess Optimization Under Uncertainty

PanagiotisPetsagkourakis

373z

721 Comparison of Global, Stochastic Optimization Algorithms Using Toy Problems and Multi-Parameter Models of Kinetic Fermentation, and Rheological Data

April Miller 373aa

722 Spatial and Temporal Hydrodynamic Parameters in a 0.3 m Diameter Bubble Column Using Wire Mesh Sensors and Pressure Transducers

Dinesh V. Kalaga* 373ab

724 Optimal Gas Treatment and Coal Blending for Reduced Emissions in Power Plants Lidia S. Guerras 373ac

725 Propylene Polymerization Process Modelling and Simulation Nikhil Prakash 373ae

726 System Analysis for Energy Efficiency and Process Debottlenecking for a Sustainable Pulp and Paper Industry

Luciana Savulescu 373af

727 An Enhanced Column and Constraint Generation Method for Adaptive Robust Optimization with Non-Convex Subproblems

Ricardo M. Lima 373ag


# 373 - Interactive Session: Systems and Process OperationsTuesday, November 12, 2019 3:30 PM - 5:00 PM


728 A Blockchain Model for Residential Distributed Energy Resources Networks Evgenia Mechleri 373ai

729 Global Optimization for Chance-Constrained Nonlinear Programs and Its Application on the Gasoline Blending Problem

Yu Yang 373aj

730 Optimisation of Decarbonisation Pathways for Heat and Power Sectors in the UK Vassilis M. Charitopoulos 373ak

731 Grid Edge Modernization Opportunities for Distributed Energy Resources Using Blockchain

David M. King 373al

732 Thermodynamic Analysis of Hydrogen Refueling Station Byungchan Jung 373am

733 Quantifying the Effects of Disruptions in LNG Supply Chains through Agent-Based Dynamic Simulation

Ramanan SV 373ao

734 Procurement of LNG Under Supply and Demand Uncertainties: Portfolio Optimisation Studies

Mohd Shahrukh 373ap

735 Enhancing Productivity of Multi-Process Production System By Machine Combination Optimization

Manabu Kano 373aq

736 On the Interaction and Integration of Production Planning and (Advanced) Process Control

Omar S. Santander 373as

737 Coping with Severe Feed Pressure Fluctuation in Ethylene Plant Using APC & RTO Ahmed Al-Khatib 373au

738 Real-Time Optimization of an Oil Refinery Heat Exchanger Network Cesar S. Ikarimoto 373av


BOARD NUMBER


1 Optimization of Hydrodistillation Extraction Process of Tea Tree Oil Using Response Surface Methodology

Duu-Jong Lee 374c

1 Optimization of Hydrodistillation Extraction Process of Tea Tree Oil Using Response Surface Methodology

Yen-Ju Chen 374c

2 Utilizing Gel Electrophoresis to Separate Aggreate after Photo-Crosslined Proteins Haley Duncan 374a

3 Pilot-Scale Design of Downstream Processing for Viral Therapeutics Using Aqueous Two-Phase Systems

Dylan G. Turpeinen 374b

4 Magnetic Separation of Apoptotic Red Blood Cells for Better Blood Transfusion Practices

James Kim 374d

5 Isolation and Purification of Biosurfactant Mannosylerythritol Lipids from Fermentation Broth with Methanol/Water/N -Hexane

Xuwei Long 374e

6 Optimizing the Separation of Oleanolic and Ursolic Acids by Simulated Moving Bed Chromatography using a C30 Adsorbent

Jose P. S. Aniceto 374f

# 374 - Poster Session: BioseparationsTuesday, November 12, 2019 3:30 PM - 5:00 PM



BOARD NUMBER


269 Reading Analytics and Cramming Using an Interactive Textbook for Material and Energy Balances

Matthew Liberatore 375a

270 Improving a Graduate Pedagogy Course to Support Inclusive Teaching and Active Learning

Shannon Ciston 375b

271 It’s Electric! Incorporating Battery Experiments into Senior Unit Operations Alex J. Bertuccio 375c

272 Strategies for Hands-on Activities Integrated in an Undergraduate Engineering Curriculum

Huy Pham 375d

273 Design of an Open-Ended Unit Operations Experiment in Transport Phenomena Joe Chada 375e

274 Use of Business Model Canvas in Bioprocesses Engineering Education at Undergraduation Level: Encouraging Entrepreneurship and Increasing Motivation

Ângela Maria Moraes 375f

275 Laying a Foundation with Outcome Assessment in Material and Energy Balances Christy Wheeler West 375g

276 Integrating VBA-Excel into the Curriculum across Seven Junior-Year Courses Kevin N. West 375h

277 Fair or Foul – Food Freshness Beyond the Smell Test James P. Abulencia 375i

278 Unit Conversions Meet Google Analytics: Insights into How Chemical Engineers Use Mobile Apps

Jason E. Bara 375j

279 Homework Problem Repository and Delivery System for Quantitative Problems John Wagner 375k

280 Simview VR: a Software Pipeline for Virtual Reality Real-Time Molecular Dynamics Simulation and Visualization of Arbitrary Molecules

Heta Gandhi 375l

281 Predicting Success in Undergraduate Chemical Engineering at the United States Military Academy

Trevor Corrigan 375m

282 A Look into How Students Take up Realistic Instructional Tasks Milo D. Koretsky 375n

283 An Interdisciplinary Research Site for Emerging Researchers within the Functional Materials and Manufacturing Institute at University of South Florida

John N. Kuhn 375o

284 Developing an Undergraduate Research Opportunities Programme (UROP) to Improve Students’ Professional and Research Skills

Sarah Hedberg 375p

285 Resource Development Approach for Enhancing Enabling Environments within Experiential Learning Modules

Umang V. Shah 375q

# 375 - Poster Session: Chemical Engineering EducationTuesday, November 12, 2019 3:30 PM - 5:00 PM



BOARD NUMBER


135 Multi-Scale Simulations with Linear Scaling Relations and Microkinetic Models of Aqueous Phase Reforming of Sugar Alcohols

Tianjun Xie* 376j

201 A Machine Learning Guided Approach for Studying Local Solvation Environments Yasemin Basdogan 376b

202 Relating Segregation Behavior in Metal Alloy Nano-Particles of Different Shapes and Sizes

Gargi Agrahari 376c

203 Influence of Composition on Nucleation Process in CuNi System Solène Bechelli 376d

204 Automating Transferable Coarse-Model Generation and Back-Mapping with an Open Source Toolchain

Michael Henry 376e

205 Computational Study of Liposome Formation in Coaxial Turbulent Jet Flow Using CG-MD and CFD Approaches

HosseinMohammadiarani

376f

206 Analyzing the Bandgap of 3D Perovskite Oxides: Machine Learning Approach Robert Kuramshin 376g

207 Investigating Hybrid Organic-Inorganic Tin Perovskites for Li-Ion Battery Applications: DFT Modeling Approach

Jihoon Kim 376h

208 Statistical Learning Approaches for Identifying Descriptors of Metal/Support Interactions in Catalysis

Chun-Yen Liu 376i

209 Multiscale Modeling of the UV-Sensitive Spiropyran/Merocyanine Micelles Mackenzie Mallard 376m

210 Artificial Neural Networks for Accurate Prediction and Analysis of Perovskite Bandgaps

Pranav Gandham 376n

211 DNA Adsorption on Graphene: DFT Modeling Approach Seung Soon Jang 376l

211 DNA Adsorption on Graphene: DFT Modeling Approach Vaibhav Vasudevan 376l

212First-Principles Study on Developing Li10-XSnP2S12-XClx Electrolyte with Outstanding Li-Ion Conductivity for High-Voltage Solid State Batteries

Kyungju Nam 376o

213First-Principles Study on Unexpectedly Large Lattice Expansion of PdHx Nanoparticles Generated in Situ in TEM Graphene Liquid Cell

SungJun Hong 376p

214 Structure and Gas Transport Properties of Organic Mixed Matrices: Polymers of Intrinsic Microporosity with Organic Molecules of Intrinsic Microporosity

Alexander Demidov 376q

215 Transport Mechanisms of Polar Solutes in a Cross-Linked Hii Phase Lyotropic Liquid Crystal Membrane

Benjamin J. Coscia 376r

216 Towards Rational Design of Chemical Modulators to Improve Plant Drought Tolerance

Chuankai Zhao 376s

217 Rosette Nanotubes for Applications in Water Filtration, Biosensing and Drug Delivery: A Molecule Dynamics Study

Vyshnavi Karra 376t

218 Investigating the Core-Shell Structure of Soot Using Molecular Modelling Methods Kimberly Bowal 376u

219 Atomistic Simulation Studies of Artificial Water Channels in Membranes Yong Liu* 376v

220 Deciphering the Effects of a Triple Mutation on the Structure and Dynamics of Human Interferon Alpha 2-a Via Atomistic Simulations

B. Lakshitha A. Perera 376w

221Molecular Dynamics Simulations of New Ionic Liquids with Crystal-like Structures As Highly Selective Membrane Materials for CO2 Separation Xiaoyang Liu 376x

222 Prediction of Rheological Properties of Ldpe Produced in High-Pressure Tubular Reactors

Maira Dietrich 376y

223 Development of a New Computational Tool to Study Protein Assembly at the Blood-Brain Barrier Interface

Nandhini Rajagopal 376z

224 A Bayesian Approach to Model Selection and Parameterization for Non-Bonded Interactions

Owen Madin 376aa

225 Modulating Protein Conformational Dynamics Via Salt-Bridging Interactions Mohammadjavad Mohammadi 376ab

226 The Use of Experiment Directed Simulations to Improve the Accuracy of Simulations Dilnoza Amirkulova 376ac

227 Developing First-Principles Based Interatomic Potentials with Bayesian Inference Noushin Omidvar 376ad

228 Free Energy Calculation on Human β Defensin Type 1 in Different Redox Conditions Rabeta Yeasmin 376ae

# 376 - Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)Tuesday, November 12, 2019 3:30 PM - 5:00 PM



229 Molecular Dynamics Simulation on Human Beta-Defensin Type 3 Binding with CXCR4 Receptor

Jackson S. Penfield 376af

230 Atomistic Insight Toward Dynamic Interactions in Pegylated Bovine Serum Albumin Aravinda Munasinghe 376ag

231 Molecular Dynamics Modeling Based Investigation of Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability

Tibo Duran 376ah

232 High-Pressure Phenomena in Adsorbed Films: A New Route to an Experimental Determination of Effective Tangential Pressure

Kaihang Shi 376ai

233 Applications of Freud for Nanoscale Simulation Analysis VyasRamasubramani

376aj

234 Building Computational Tools to Help Guide Experimentalists in the Discovery of New Solid Phases of Organic Materials

Nathan Abraham 376ak

235 Metal Organic Frameworks As Cargos for the Delivery of an Anti-Cancer Drug, Curcumin

Abhishek Sose 376al

236 Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems

Christopher R. Iacovella 376am

237 Electrochemical Reduction of CO2 on Transition Metal- P Block Compositions Sahithi Ananthaneni 376an

238 Systematic Coarse-Grained Mapping and Potential Learning Maghesree Chakraborty 376ap

239 Effects of Coexisting Familial Mutants on Wild Type Amyloidβ21-30 Assembly Maghesree Chakraborty 376bq

240 Melting of Glucose Disaccharides Using Molecular Dynamic Methods Eboni Hobley 376ao

241 Phase Thermodynamics and Ab Initio Simulations to Optimize Oxidation Resistance of High Entropy Alloys in Additive Manufacturing

Amish Chovatiya 376aq

242 Mosdef: A Python-Based Molecular Simulation and Design Framework Justin Gilmer 376ar

243 Modeling Inhibition of Biocatalysts By Ionic Liquids Using Metadynamics Sarah Alamdari 376as

244 Automated Implementation of Trappe Force Fields Using Mosdef Becky Eggimann 376at

245 An Accurate Coarse-Grained Model of Poly(acrylic acid) with Explicit Solvent Models of DMF and Water

Yaxin An 376au

246 Mechanistic Insights into Electrolyte Stability Toward Li/Na Anodes Xiang Chen 376av

247The Transport Mechanism of CO2/CH4 Mixtures in Ionic Polyimides and Ionic Liquid Composite Membranes – MD Simulation Studies

Henry Atkinson 376aw

248 Understanding Temperature-Induced Self-Folding of Thermo-Sensitive Polymer Grafted Graphene

Soumil Y. Joshi 376ax

249 Studying Shape-Dependence of Structural Conformations for Coarse-Grained Thermo-Sensitive Bottle-Brush Polymer Models

Soumil Y. Joshi 376br

250 Elucidating Biofuel Sooting Mechanisms: A Combined Reaxff and DFT Study Richard A. Messerly 376ay

251 Molecular Dynamics Simulation on Interaction of Human Beta Defensin Type 3 with Different Lipid Bilayers

Liqun Zhang 376az

252 Simulation Study of Macromolecules Propagation Mechanism in Heterogeneous Porous Media

Jianqiao Leng 376ba

253 Protein Corona on a Gold Nanoparticle Studied with Discontinuous Molecular Dynamics and Atomistic Molecular Dynamics Simulations

Md Symon Jahan Sajib 376bb

254 On the Phase Behavior of Water like Fluid Models in Slit-like Pores with Walls Covered By Molecular Brushes

Victor Trejos 376bc

255 Wetting Behavior of Imidazolium Based Ionic Liquids: A Molecular Dynamics Study Sandip Khan 376bd

256 First Principles-Based Multiscale Atomistic Methods for Next-Generation Electrocatalysts

Saber Naserifar 376be

257 Development of a Generic Mathematical Optimization-Based Nanomaterial Design Toolkit

Christopher L. Hanselman 376bf

258 Modelling Micellization of Rhamnolipid Biosurfactant By Mesoscale Simulation Ming-Tsung Lee 376bg

259 Oxidation State of Solutes in Molten Salts from Ab Initio Molecular Dynamics Simulations

Austin Clark 376bh

260 Quantum-Based Predictions for Network-Altering Chemical Reactions in Siloxane Polymer Systems

Matthew P. Kroonblawd 376bi

261 Computational Corrections for Long Range Interactions in Periodic Simulations Peter J. Ludovice 376bj

262 Mixed-Metal Influence on Purity of Process Performance for Metal-Organic Frameworks with Open Metal Sites for Olefin/Paraffin Separation

Wenqin You 376bk

263 Design and Analysis of High-Spin Ground State Donor-Acceptor (DA) Polymers: A Computational Study

Md Abdus Sabuj 376bn


264Stability of Ligand Protected Au Nanoclusters Under Electrochemical Reduction of CO2

Anantha Venkataraman

Nagarajan 376bo

265 Energy Profiles of the Ring Puckering of Cyclopentane, Methylcyclopentane and Ethylcyclopentane

Martin R. Schenk 376bp

266 Computational Studies of the Oxidation and Reduction of Pd-Ag Alloy Kaining Duanmu 376bs

267 Contacts between Molecular Surfaces Allow Quick First-Principle Prediction of Dielectric Constant in Pure Liquids and Mixtures

Théophile Gaudin 376bt

268 Efficient Generation of Full-Atomistic Polymer Amorphous Structure Adsorbed onto Solid Surfaces by Reverse-Mapping technique

Hiroya Nitta 376bv


BOARD NUMBER


7 Adsorption of Amoxicillin in Contaminated Water from Canebagasse Ash Juan F. Saldarriaga 377a

8 Incorporating a Vacuum Pump Performance Curve in Cyclic Adsorption Process Simulation

Huan Jiang 377b

9 Process Simulation of Removal Methyl Sulfide from Nitrogen Using Pressure Swing Adsorption Based on Aspen Adsorption

Yonghou Xiao 377c

10Evaluation and Optimization of Vpsa Processes with Nanostructured Zeolite NaX for Post-Combustion CO2 Capture Mai Xu 377d

11 A Novel CO2 Capture Process with High Flexibility and Productivity Yixuan Zhang 377e

12 Flexible MOFs for Gas Separation – a Case Study Based on Static and Dynamic Sorption Experiments

Andreas Möller 377f

13 Computational Modelling of CO2 and CH4 Diffusion in Bulk ZIF-8 Hari Paudel 377g

14 Adsorption Kinetics of CO2 By Amine Groups Mohammed S. Ba-Shammakh 377h

15 Single and Binary Component Adsorption of 1-Alcohols from an Alkane Using Various Activated Alumina Adsorbents

Cara E. Schwarz 377i

16 Chitosan Functionalized with Histidine to Increase Metal Ions Adsorption Rodrigo Silveira Vieira 377j

17 Successful Recovery and Concentration of 5-Hydroxymethylfurfural from Aqueous Solutions Onto Various Polymeric Adsorbent with Different Functional Groups

Xiaoqing Lin 377k

18 Green and Sustainable Chromatographic Separation Strategy for Levulinic Acid from Biomass Hydrolysate

Xiaoqing Lin 377u

19High Vying Ti3C2Tx Mxene Nanosheets with Mehpa to Release Mercury from a Loaded Oil Phase

Saeed Laki 377m

20 Room-Temperature Synthesis of Carboxylated-Mxene Nanosheets for Mercury Scavenging

Saeed Laki 377q

21Development of Highly Selective Composite Adsorbents for Selective Recovery of Gold (Au3+) and Silver (Ag+) Ions from Electronic Wastes (E-wastes)

Hiluf Tekle Fissaha 377l

22 Capture of Alkynes from Hydrocarbon Mixtures with Multi-Functional Metal-Organic Framework By Combining Molecular Recognition and Size-Sieving

Qingju Wang 377n

23 An Alternative Synthetic Method for Porous Organic Cage CC3 in Dimethylformamide Jolie Lucero 377o

24 Study of Lanthanum Carbonate Modified Microfibrous Composite for Phosphate Adsorption in Wastewater

J Paul Chen 377p

25A Novel Glycine-Modified Cu-BTC with High Capacity and Enhanced Stability for Efficient Separation of C2H6and C2H4

Zhong Li 377r

25A Novel Glycine-Modified Cu-BTC with High Capacity and Enhanced Stability for Efficient Separation of C2H6and C2H4

Yufang Wu 377r

26A Comparison of Gas Adsorption Capacities of Isostructural Metal Organic Frameworks: [{Cu2(abtc)}3] Versus [{Cu2(reduced abtc)}3]

Prudhviraj Medikonda 377s

27 Electrochemical Synthesis of Ammonia, and Development of Nanoporous Carbon-Composite Adsorbent Exhibiting High Ammonia Uptake

Kanghee Cho 377t

28 Propane-Selective Adsorbent g-C3N4@Zr-BPDC for Efficient Propylene Purification Xin Zhou 377v

29 Transport Kinetics and Selectivity for Carbon Dioxide and Water for Gas Phase Electrolysis

Nicholas R. Schwartz 377x

30 Using Lithium-Aluminum Layered Hydroxide As an Efficient Adsorbent to Recover Lithium from Brine

Jing Zhong 377y

31 MOF-GO Hybrid Nanocomposite Adsorbents for Methane Storage Qasim Al-Naddaf 377z

33 Development of organic and inorganic desiccant materials for atmospheric water production

Michael Bozlar 377aa

# 377 - Poster Session: Fundamentals and Applications of Adsorption and Ion ExchangeTuesday, November 12, 2019 3:30 PM - 5:00 PM



BOARD NUMBER


32 Apply Nanocomposite Material for Hydrogen Separation and Purification Qasim Al-Naddaf 378x

34 Two-Dimensional-Material Mixed-Matrix Membranes for Gas Separation Gongping Liu 378a

35Development of the Novel Manufacturing Process of High Purity LiOH・H2O from Li2CO3 Using Acetic Acid

Akinori Jonoshita 378b

36 Ionic Transport in Reverse Osmosis Membrane Tianyu Chen 378d

37H2 Membrane Separation and C3H8 Vaporization Synergistic for Energy Saving in Oleflex Dehydrogenation Process

Gaohong He 378h

37H2 Membrane Separation and C3H8 Vaporization Synergistic for Energy Saving in Oleflex Dehydrogenation Process

Xuehua Ruan 378h

38 Butene Oligomerization within Dividing Wall Column Huidian Ding 378e

39 Enhancement of Baffles with Different Sizes and Intervals on Mass Transfer in Microchannels

Yaran Yin 378f

40 Solubility of L-Phosphinothricin and Its Hydrochloride in Water + (Methanol, Ethanol) Binary Solvent Mixtures from 278.15 K to 318.15 K

Yayun Liu 378g

41Development of Acoustic-Driven Packing Material a Novel Uky-Caer Technology for CO2 Capture Bradley Irvin 378i

42 Distillation Performance in Packed Columns with Structured Packing: Numerical Simulation Considering the Liquid Distribution Profiles

Kazutoshi Ishizaki 378j

43 Wash Oil Control:Inferred Versus Measured Rates Andrew W. Sloley* 378m

45 Minimum Reflux Calculation for Multicomponent Azeotropic Distillation Using Shortcut Method

Zheyu Jiang* 378n

47 Composition and Temperature Cascade Control with Model Predictive and PI Controllers for Dividing-Wall Distillation Columns

Xing Qian 378k

48 Biodiesel Separation Using Ultrafiltration Poly(ether sulfone) Hollow Fiber Membranes: Improving Biodiesel and Glycerol Rich Phases Settling

Mario Andrés Noriega 378o

49 Molecular Simulations of Carbon-Based Adsorbents/Membrane Materials for Sustainable Processes

Daniel Bahamon 378p

50 Model of the Multi-Channel Ceramic Membrane for so2 Absorption Xiangli Kong 378q

51 A Predictive Model for Seawater Reverse Osmosis Module Mingheng Li 378s

52 Modeling the Ion Transport and Adsorption Behavior in a Membrane Capacitive Deionization (mCDI) Cell

Xin Zhang 378u

53 A General Predictive Model for Comparative Study of Vacuum Membrane Distillation and Sweeping Gas Membrane Distillation

Amit Thakur 378v

54 Design and Fabrication of High-Performance Hollow Fiber Membrane Devices for Direct Contact Membrane Distillation

MahdiMohammadi Ghaleni

378w

55 In situ Microextraction/Stripping Using Supported Liquid Membrane (SLM): A Comprehensive Numerical Study

Tao Wang 378y

139 Modelling Oxygen Permeation across the Membrane of an Alternative Membrane Reactor for Oxidative Coupling of Methane

Ojotule P Onoja 378t

Regency Ballroom R/S, Hyatt Regency OrlandoTuesday, November 12, 2019 3:30 PM - 5:00 PM

# 378 - Poster Session: General Topics on Separations


BOARD NUMBER


117 Polymer Genome: An Open Tool for the Polymer Membrane Community Guanghui Zhu 750b

118 Relating Local Coordination to Function for Oxide Supported Pt Atoms Joaquin Resasco 689a

119 Toward Universal Prediction of Adsorption Isotherms in Metal-Organic Frameworks Using Deep Learning Algorithms

Ryther Anderson 502f

120 Separation and Purification of Bioderived Furanic Molecules with Metal-Organic Frameworks

Yadong Chiang 191d

121 Investigation of Chabazite and Other Small-Pore Zeolites in the DME Carbonylation Reaction

Marcella Lusardi 64f

122 Oxidative Coupling of Methane Using Layered, Ruddlesden–Popper (R-P) Oxides Bingwen Wang 630e

123 A Novel Methodology to Correctly Compare the Energy Efficiency between Membranes and Distillation

Jose AdrianChavez Velasco

756e

124 Porous Polymer/Nanocrystal Composites with Wide Tunability and Shape-Selective Catalysis

Andrew Riscoe 771e

125 Accelerated Design of Molecular Additives for Polymer Crystallization Corinne L. Carpenter 181ar

126 Mechanism of Oxidative Dehydrogenation of Ethane at High Temperatures Hilal Ezgi Toraman 560dv

128 High-Performance Mixed-Matrix Membranes for Propylene/Propane Separation By in-Situ MOF Formation Using a Polymer-Modification Strategy

Sunghwan Park* 381h

129Kinetics of O2 Activation over Cu-Exchanged Zeolites: Implications for Partial Methane Oxidation

Daniel T. Bregante 560ek

130Influence of Coordination Environment Around Anchored Single-Site Cobalt Catalyst for CO2 Hydrogenation Juan Jimenez 560bp

131 Development of an Accelerated Deactivation Protocol for Vacuum Gasoil Hydrocracking Catalysts

July Carolina Vivas Báez 560hd

132 Synthesizing Novel Degradable Polymers with Tunable Mechanical Properties Whytneigh R. Duffie 181bd

134 Purification of Ethylene with Anion-Pillared Metal-Organic Frameworks As Adsorbents Qi Ding* 381ar

136 Multi-Scale Simulations with Linear Scaling Relations and Microkinetic Models of Aqueous Phase Reforming of Sugar Alcohols

Tianjun Xie* 376j

137 Rational Catalyst Design: Kinetics Put into Action for Small Open Data Pedro S.F. Mendes 560gv

138 The Influence of Ammonia on Flame Characteristics and Soot Formation in Ammonia/Methane Diffusion Flames

Matthew Montgomery 563b

140 Modelling Oxygen Permeation across the Membrane of an Alternative Membrane Reactor for Oxidative Coupling of Methane

Ojotule P Onoja 378t

141 Fin-like Zeolite Catalysts: A New Class of Hierarchical Materials Heng Dai 560hj

142 A Commercially-Viable One-Step Synthesis Method to Prepare MWW Zeolite Nanosheets

Yunwen Zhou 183ab

143 Modeling the Reactivity of Open Metal Sites in Metal Organic Frameworks for Olefin Paraffin Separation

Lin Li 183h

144 Multi-Scale Modeling of Fiber-Matrix Interphase Salman Zarrini 181bb


# 379 - Poster Session: In Recognition of the 50th Anniversaryof ExxonMobil Corporate Strategic Research

Tuesday, November 12, 2019 3:30 PM - 5:00 PM


BOARD NUMBER


400 Effect of Temperature on the Structural Parameter of Graphene Oxide Pradip Das 380f

400 Effect of Temperature on the Structural Parameter of Graphene Oxide Sasidhar Gumma 380f

401 Measuring Food Powders Electrical Properties as a Result of Humidity Content Filip Francqui 380b

402 Solids Metrics for Successful 3D Printing of Energetic Feedstocks Bryan J. Ennis 380c

403 Powder Permeability As a Measurement Surrogate for Triboelectric Charging Michael Winn 380d

404 Metal Dust Explosion Risks: A Hazard Analysis and Review of Contemporary Industry Objectives

Nicholas Reding 380e

405 Oxidation of Carbon Black Agglomerates Georgios A. Kelesidis 380g

406 Tungsten Nitride ALD Nanofilms for Reducing Hydrogen Diffusion Sarah Bull 380h

407 Plant Based Illumination Enabled By Functionalized Nanophosphor Particles Pavlo Gordiichuk 380i

408 Correlation of Structure-Property Relationship of Dry-Coated Particle for All-Solid-State Battery

Risa Sakurai 380j

409 Dynamics of Early Soot Formation By Reactive Molecular Dynamics Eirini Goudeli 380l

410 Novel Closed Spiral Reactor for Supercritical Hydrothermal Synthesis of Nanoparticles Arjun Kumar Pukkella 380n

411 Chemical Looping Partial Oxidation of Methane: The Impact of Particle Size of Hematite on Syngas Selectivity

Yan Liu 380o

412 Exploring Particle Modification Strategies to Improve Yields for Oxidative Coupling of Methane in a Chemical Looping System

Deven Baser 380p

413 Robust Perovskite Oxygen Sorbent Particles for “Low Temperature” Thermochemical Air Separation

Emily Krzystowczyk 380q

414 Multiscale Modeling of Group D Iron Oxide Particles in Chemical Looping Systems: From Atomisitc Scale to Continuum Scale

Yu-Yen Chen 380r

415 Design of Fluidized Bed Combustor Reactor in Chemical Looping Combustion: Hydrodynamic and Heat Transfer Properties

Yitao Zhang 380s

416 Imiquimod Particle Formation Using the Supercritical Antisolvent (SAS) Process Paulo de Tarso Vieira e Rosa 380t

417 Surface Functionalization of Polymer Latex Particles and Its Effect on in-Situ Deposition of Nano-Sized Calcium Silicate Hydrate

Guanzhi Cheng 380u

418 ZnO Nanoparticles Incorporated MIL-100 for Doxorubicin Delivery Abhik Bhattacharjee 380v

419 Machine Learning Determination of Resistant and Tolerant Bacteria Growth Modes Induced By Nanoparticles

A-Andrew Jones 380w

420 Overcoming the Limitations of Hydrochlorothiazide Micronization Using the Precipitation with Compressed Fluid Antisolvent Process

Hee Jeong Park 380x

421 Characterization of Nanoparticle Size Distributions and Aspect Ratio through Single-Particle Tracking and Analytical Ultracentrifugation

Xun Gong 380y

422 Numerical Modeling of Wet Granulation Processes Tomoya Baba 380z

423 Wall Friction Measurements on Free-Flowing Material at Low Normal Stresses Clive E. Davies 380aa

424 Conduction and Convection Heat Transfer in a Rotary Drum Using Simulations and Experiments

Manogna Adepu 380ab

425 Identifying the Impact of Processing on the Physical Properties of AM Powders and Their Subsequent Reuse

Tim Freeman 380ac

426 Comparative Study of Mixing in a High Shear and Low Shear Blender Using NumericalSimulation

Koyel Sen 380ae

427 Effect of Viscosity on Liquid Penetration in the Catalyst Impregnation Process: Experiments and Simulations

M. Silvina Tomassone 380ag

428 In-Situ SAXS Study of the Nucleation and Growth of Precipitated Silica Yubai Liu 380ah

429 A Conceptual Model for Analyzing Particle Effects on Gas-Liquid Flows in Slurry Bubble Columns

Ning Yang 380ai

430 Hydrodynamics and Mixing in a Pseudo-2D Rectangular Spouted Bed Ritesh Raman* 380ak

431 Gas-Solid Hydrodynamics and Hysteresis in a Rectangular Spouted Bed Ritesh Raman* 380ar

432 Solids Mixing Rates of Geldart a and B Powders Predicted By the Two Fluid Model Stefan Radl 380al

# 380 - Poster Session: Particle Technology ForumTuesday, November 12, 2019 3:30 PM - 5:00 PM



433 Fluid-Particle Drag in Low-Reynolds-Number Bidisperse Suspensions Qiang Zhou 380am

434 An Investigation of Gas Fluidized Bed of Flexible Fibers Using the Coupled DEM/CFD Method

Yu Guo 380an

435 Exploring Agglomerate Dynamics through an Immiscible Two-Fluid Model Julia Hartig 380ao

436 Using a Powder Rheometer to Probe the Defluidization of Cohesive (Group C) Particles

Ipsita Mishra 380ap

437 Fluidization of Nanopowders: Effects of Vibration and Stirring Fuweng Zhang 380aq

438 Experimental and Simulation Study on Bubbling Behaviour of Geldart Group B ParticlePulsed Fluidized Bed

Ali Akhavan 380as

439 Improving CO2 Capture Efficiency in a Fluidized Bed of TiO2 Nanoparticles Keju An 380bc

440 Computational Study on Biomass Fast Pyrolysis: Hydrodynamic Effects in a Laboratory-Scale Fluidized Bed

Emilio Ramirez 380at

441 Numerical Verification and Validation of the Biomass Pyrolysis and Gasification inside a Bench Scale Reactor with Mfix-TFM

Yupeng Xu 380au

442 CFD Simulations of Integrated Waste Treatment Unit Yong Liu* 380av

443 Single Bubble Dynamics in a Dense Phase Fluidized Bed Gasification Environment in Presence of Biomass Pellets

Nicolás Torres Brauer 380aw

444 Mfix-Exa: Adapting CFD-DEM to Exascale Computing Madhava Syamlal 380az

445 A Penalization Method for the Direct Numerical Simulation of Weakly Compressible Reacting Gas-Solid Flows

Baptiste Hardy 380bb

446 Finite Element Method (FEM) Modeling of Hopper Flow Kunal S. Pardikar 6cm


BOARD NUMBER

Title First Name Last NamePaper

Number44 Crude Oil Distillation:General Heat Integration Considerations Andrew W. Sloley* 381d

56 Isolation Development of Co-Crystal API Joe Gao 381a

57 Polymer-Zeolite Dense Mixed-Matrix Membrane for Carbon-Dioxide Separation Dragutin Nedeljkovic 381b

58 Separation Applications of Reduced Graphene Oxide Membranes Ashish Aher 381c

59 Determination of the Effective Impurity Distribution Coefficient for Stripping Crystallization of R-2-Amino-1-Phenylethanol from the Enantiomers

Lie-Ding Shiau 381e

60 Nineteen-Bore Hollow Fiber Membranes Fabrication and Applications in Oxygen Separation and Membrane Reactor

Guangru Zhang 381f

61 Ultrafiltration of Colloidal Silica Ikenna H. Ozofor 381g

62 Separation of NdFeB Scrap Powder from Hard Disk Drive By HD Process Chul-Joo Kim 381i

63 Molecular Transport of Aqueous Mixtures in Sulfonated Polyether-Based Ion Exchange Membrane

Jung Min (Luca) Kim 381j

64 Surface Functionalization of Magnetite for Selective Recovery of Dysprosium (Dy+3) from Permanent Magnet Waste

Daniel N. Mengesha 381k

65 Highly CO2-Selective Membrane for Enhancing H2 Utilization of Solid Oxide Fuel Cell Kai Chen* 381l

66CO2-Selective Facilitated Transport Membrane for Carbon Capture: Module Fabrication and Scale-up

Kai Chen* 381m

67 Silicene As a Novel Nanofiller for Thin Film Nanocomposite Forward Osmosis Membrane

Anelyn Bendoy 381n

68 Co(II) Recovery from Electronic Waste Based on Ion-Imprinting of Reduced Schiff Base Ligand on Magnetite

John Edward L. Sio 381o

69 Application of Micropatterned and Chemically Modified PVDF Membranes for the Treatment of Produced Water Via Membrane Distillation

Shahriar Habib 381p

70 Selective Separation of Rare Earth Elements from NdFeB Powders By Caustic Digestion

Ho-Sung Yoon 381q

71Experimental and Theoretical Characterization of Thiacrown Ether Epoxy-Polymer Adsorbents for the Selective Recovery of Pd and Pt from Spent Auto-Catalyst Leachate

Rey Eliseo C. Torrejos 381r

72 Preparation and Application of Ceramic-Supported Metal-Organic Framework Membranes

Kang Huang 381s

73 Research Concept for the Development of Novel Additively Manufactured Structured Packings

Andreas Lange 381t

74Polymer Composite Membranes Containing UiO-66 MOFs with Co-Continuously Segregated Structures for CO2-Related Gas Separations Li-Cheng Jheng 381u

75 Industrial Scale Liquid Chromatography Simulation: Separation of Cannabinoids Utilizing Different Chromatographic Technologies

Greg DiCosola 381v

76 Design of Process Control Schemes and Experimental Investigation for a Transesterification in a Reactive Dividing Wall Column

Laura-Selin Harding 381w

77 Microscopic Diffusion of Organic Molecules in Perfluorosulfonic Acid Polymer Membranes

Samuel Berens 381y

78 In Situ Measurement of Concentration Polarization in Pressure Driven Membrane Systems Using Laser-Based Spectrophotometric Method

Ritesh Dinkar Pawar 381z

79 Comparison of Methods of Incorporating Silver into Ultrafiltration Membranes to Prevent Biofouling

Cannon Hackett 381aa

80 Investigation of the Sulfur Adsorption Capability of Ion-Exchange Y Zeolites Using Density Functional Theory and IR Spectroscopy

Kevin X. Lee 381ab

81 Direct Air Capture of CO2 Using Zeolites for the Production of High Purity CO2 Sean Wilson 381ad

82 Hydrogen Sulfide Removal from Carbon Dioxide-Containing Gas Mixture on “Molecular Basket” Sorbents

Wenying Quan 381ae

83Physicochemical and Thermodynamic Property Determination & Modeling of Aqueous 3-Aminoproyl Triethoxysilane+Mdea/DEA within the Temperature Range of (298.15 to 333.15) K

Bishnupada Mandal* 381x

# 381 - Poster Session: Separations DivisionTuesday, November 12, 20193:30 PM - 5:00 PM



84 Synthesis of Amine-Functionalized Zeolite for Carbon Dioxide Separation Bishnupada Mandal* 381ac

84 Synthesis of Amine-Functionalized Zeolite for Carbon Dioxide Separation Geetanjali Bhati 381ac

85 CO2 Separation Process Based on Temperature Swing Adsorption Using Fluidized Bed Yasuki Kansha 381af

86Enhanced CO2 Adsorption Rate in Polyammonium Protic Ionic Liquids Functionalized SBA-15

Wei Zhang 381ag

87 Enhanced Transport Characteristics for the Electrochemically Driven Highly Selective Separation of Gases

Philip Cox 381ah

88 Thermal Cross-Linking and Cyclodehydration Modifications of PI Membranes for Pervaporation Applications

Yan Wang 381ak

89 Application of High-Shear Wet Milling to an API Crystallization Process Joshua R. Dunetz 381al

90 Study on Impurity Control of 7-Adca Isomers Ying Li 381am

91 Study on Recrystallization of Cephalosporanic Acid G Kang Han 381an

92 Study on the Crystallization Process of Tazobactam Intermediate HuiMei Li 381ao

93 Study on the Crystallization Process of 7-Adca Pivaloamide Weikai Han 381ap

94 Separation and Crystallization of Solid-Liquid Mixtures Qiong Liu 381aq

95 Oligo-Ethylene-Glycol Based Thin-Film Composite Nanofiltration Membranes for Effective Separation of Mono-/Di-Valent Anions

Dan Ren 381as

96Tailoring Molecular Architecture of Heterogeneous Nanostructure for High CO2

Separation PerformanceJae Eun Shin 381au

97 Innovative Graphene Based Membranes for Gas Separation with Tunable Selective Properties

Matteo Minelli 381aw

98Polybenzimidazole-Derived Carbon Molecular Sieves with Microcavities and Ultra-Microporous Channels Achieving Superior Membrane H2/CO2 Separation Properties Hien Nguyen 381ax

99 Pure and Mixed Gas Transport and Physical Aging in Glassy Polymers Exhibiting Configurational Free Volume

Michele Galizia 381ay

100 A Thin Film Composite Membrane Prepared from Monomers of Guaiacol and Trimesoyl Chloride for Organic Solvent Nanofiltration

Ayang Zhou 381az

101 Crystallization Solvent Design Methodology for Pharmaceutical Processes Based on Crystal Morphology Quantitative Control

Qingwei Meng 381ba

102 Computer-Aided Design of Crystallization Solvents for the Recovery of High-Purity 2- Mercapotobenzothiazole

Jian Du 381bb

103Enriching Trace Bioactive Compound and Isolation of Pesticides from Natural Materials Using Scalable Supercritical CO2 Continuous Countercurrent Extraction Yaping Zhao 381bc

127 High-Performance Mixed-Matrix Membranes for Propylene/Propane Separation By in-Situ MOF Formation Using a Polymer-Modification Strategy

Sunghwan Park* 381h

133 Purification of Ethylene with Anion-Pillared Metal-Organic Frameworks As Adsorbents Qi Ding* 381ar


BOARD NUMBER


447 Application of Plasticized Pema/PMMA Sensing Film for Sorption of BTEX Compounds in Vapor Phase Using a Quartz Crystal Microbalance (QCM) at 298.15 K

Abhijeet Iyer 382d

447 Application of Plasticized Pema/PMMA Sensing Film for Sorption of BTEX Compounds in Vapor Phase Using a Quartz Crystal Microbalance (QCM) at 298.15 K

Deekshitha Adapa 382d

448 Modelling of Ultrasonic Polymer Degradation Using Continuous Kinetics David Kruppa 382a

449 Pre-Transition Effects and Self-Assembly of Proteins in Multi-Component Lipid Membranes

Clay H. Batton 382e

450 A Cubic Equation of State for Compounds with No Critical State Arthur S. Gow 382f

451 One-Dimensional Models As Reference States for Predicting Properties of Quasi-1D Inclusion Complexes

J. Matthew Mansell 382g

452 Modeling of Excess Molar Volumes for Binary Liquid Mixtures Containing Water and Amines

Ricardo B. Torres* 382i

453 Density, Speed of Sound and Viscosity for Binary Liquid Mixtures Containing Gamma-Valerolactone (GVL) + Ethanol at Different Temperatures

Ricardo B. Torres* 382u

454Viscometric Properties of Binary Liquid Mixtures Containing (Acetonitrile + C4-C5

Alcohols) at Different Temperatures and Atmospheric PressureRicardo B. Torres* 382aa

455 High-Pressure Densities and Derived Properties for Binary Mixtures Containing 1-Ethyl-3-Methylimidazolium-Thiocyanate + Alcohols

Ricardo B. Torres* 382ad

456 Excess Properties of Binary Mixtures of Ionic Liquid Sec- butylammonium Methanoate with 1-Pentanol at T = (293.15 – 313.15) K

Ricardo B. Torres* 382ae

457 Volumetric Properties of Sucrose in Aqueous 1-Butyl-3-Methylimidazolium Hydrogen Sulfate Ionic Liquid Solution at Different Temperatures

Ricardo B. Torres* 382af

458Thermodynamic Modeling of CaSO4-(NH4)2SO4-NH3-H2O Quaternary System with Asymmetric E-NRTL Model

Teng Pan 382h

459 Calculation of Hansen Solubility Parameters Based on Solvatochromic Dye Takuya Tamura 382j

460 An Approximate Density-Based Phase Envelope Construction Method Dan Vladimir Nichita 382k

461 Inferring Broken Detailed Balance in the Absence of Observable Currents Gili Bisker 382l

462 Phase Equilibrium Modeling for Biodiesel Reaction Systems Allan Albuquerque 382m

463 Improving the Subset Selection Regression of Helmholtz Energy Equations Marissa Engle 382n

464 Vapor–Liquid Equilibria of Mixtures of Thiophene and n-Hexane Using Monte Carlo Simulations

Jhumpa Adhikari 382o

465 Prediction of Vapor-Liquid Coexistence for Carvacrol Using Equation of State Methods and Monte Carlo Simulations

Suryadip Bhattacharjee 382p

466 The Role of Mathematical Artifacts in Deteriorating the Physical Behavior in SAFT Theories

Nayef Alsaifi 382q

467 Predicting and Understanding Azeotrope Formation and Solubility Enhancement Using Mosced

Andrew Paluch* 382s

468 Predicting Phase Behavior and Intuitive Solvent Selection Using Mosced Andrew Paluch* 382t

469Improve Understanding of the Temperature-Dependence of Liquid Viscosity of Organic Compounds through Quantitative Structure-Property Relationship and Correlation

Jeremy W. Passey 382r

470 Viscometric Properties of Binary Mixtures of Dimethyl Carbonate with Alcohols at T = (288.15 - 308.15)

Heloisa E. Hoga 382v

471 Evaluation of Thermal Conductivity for Binary Liquid Systems Using Binary Vapor-Liquid Equilibrium Data

Katsumi Tochigi 382w

472 Molecular Calculation of the Critical Parameters of Classical Helium Allan H. Harvey 382x

473 Anthracene-Phenanthrene-Solvent and Phenanthrene-Carbazole-Solvent Ternary Phase Diagrams and Their Applications in the Separation of Them

Suping Ding 382y

474 Study on Separation and Transformation of Cefuroxime Axeomer Zhefan Zhang 382z

475 Analysis of Interactions between Ionic Liquid Cations and Enzymatic Core of Cytochrome P-450 in a Quantum Mechanical (QM) Framework

Atiya Banerjee 382ab


# 382 - Poster Session: Thermodynamics and Transport Properties (Area 1A)Tuesday, November 12, 2019 3:30 PM - 5:00 PM


476 Structural and Transport Properties of the Mixtures of Ionic Liquid 1-Ethyl-3-Methylimidazolium Dicyanamide and Trifluoroethanol from Molecular Simulations

Pratik Dhakal 382ac

477Prediction of the CO2 Solubility in Ionic Liquids: A Comparison between Cubic and Group Contribution Equations of State

Cornelis Peters 382ag

478 Modeling of Wet Flue Gas Desulfurization Process for Merchantable Gypsum Production Using Low Grade Limestone

Jonghun Lim 382ah

479 Novel and Scalable Approach to Biphilic Patterned Surface for Water Condensation Heat Transfer

Jiayu Song 382ai

480 CFD Study for Optimal Operating Condition in Multi-Stage Packing Scrubber Geonyeol Kim 382aj


BOARD NUMBER


104 Modelling Ice and Wax Deposition in a Pipeline in the Arctic Environment Hongfei Xu 383a

105 Use of Eco-Friendly Amine Based Hydrate Inhibitors for Hydrate Mitigation and Offshore Flow Assurance

M. Fahed Qureshi* 383d

105 Use of Eco-Friendly Amine Based Hydrate Inhibitors for Hydrate Mitigation and Offshore Flow Assurance

Majeda Khraisheh* 383d

106 Investigating the SI Hydrate Crystal Formation at Different Produced Water Levels for Offshore Flow Assurance

M. Fahed Qureshi* 383e

106 Investigating the SI Hydrate Crystal Formation at Different Produced Water Levels for Offshore Flow Assurance

Majeda Khraisheh* 383e

601Towards Field Wide Production Optimization for Upstream Field Recovery; A Holistic Analysis and Optimisation Framework of the Upstream Field from Reservoir to Host Facility.

Shakeel Ramjanee* 383b

723 Settling Characteristics of Weighting Material in the OIL-Based Drilling Fluids Dinesh V. Kalaga* 383c

# 383 - Poster Session: Upstream Engineering and Flow AssuranceTuesday, November 12, 2019 3:30 PM - 5:00 PM



# 369 - interactive session: applied mathematics and ... › sites › default › files › files...

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