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Workshop Overview & Charge,
Science Examples,
Instrumentation R&D
Bill Schlotter
Feb. 11, 2015
Outline
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Workshop Charge
Workshop Format
Breakout activities
Scientific Opportunity Example
From workshops to transformational science at LCLS-II
Planning for Instruments at LCLS-II
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Our Charge
Ensuring LCLS-II will be useful for our science
LCLS-II Scientific Opportunities Workshop, Feb. 2015
The strength of the Scientific Opportunities we develop
and refine over the next two days will guide the
capabilities developed for LCLS-II
X-ray Parameters
Instrumentation
Methods
Our workshop will form the basis for a document
describing the most important Scientific Opportunities
at LCLS-II.
Our workshop will inform the instrumentation
developed for LCLS-II
Workshop Charge
(Identifying Science)
LCLS-II Scientific Opportunities Workshop, Feb. 2015
To identify the most important science opportunities
(transformational, grand challenge level) that can uniquely be
addressed using capabilities of LCLS-II (high rep rate <5 keV, 1-25
keV at 120 Hz)
Near-term science consistent with LCLS-II baseline
Future science consistent with potential LCLS-II upgrades
Succinct statement of why this science is transformational
What are important outstanding questions in your field?
Why have they not been answered (what is impeding
progress, why now, why LCLS-II)?
What is the potential broader impact if we can answer
these questions (why are they important)?
Plenary speakers will outline selected important science areas
setting the stage for the breakout discussions.
Workshop Charge
(Experiments, Parameters, Alternatives?)
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Map out experimental approach and key requirements for:
Beamline optics, endstation(s), detectors, lasers, sample injectors
etc. Identify key capabilities, consistent with nominal LCLS-II baseline (and
upgrades – secondary)
Photon flux, pulse duration, rep rate, tuning, polarization, etc. Compare experimental approach to current state-of-the art & assess
alternative approaches
Can the experimental approach leverage existing
instrumentation/expertise? What R&D is required?
Can the science be done with other existing sources? (e.g.
diffraction-limited synchrotrons, table-top HHG, etc.)
Breakout sessions will identify priority science opportunities linked
to LCLS-II & outline experimental approaches and parameters
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Workshop Format
Material Physics Workshop Format
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Day 1 (Monday)
Morning:
Introduction
Plenary Speakers
Afternoon:
Lunch
Plenary Speakers
Breakout Sessions
Dinner
Day 2 (Tuesday)
Morning:
Breakout Sessions
Afternoon:
Lunch
Breakout Sessions
Breakout Closeout
Depart
Homework
Breakouts: All are encouraged to
present ideas –
template provided
Each breakout will
deliver a summary at
the closeout session
Scribes will take
notes and collect
presented materials
for internal use only.
Breakout List
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Topics Co-Leaders
Fundamental AMO – dynamics in
molecules
Markus Guehr, Thorsten Weber
Photo-driven catalysis, charge-
transfer, coord. chemistry
Kelly Gaffney, Jinghua Guo
Nonlinear/multidimensional X-ray
spec. & strong-field AMO
Phil Bucksbaum, Shaul Mukamel
Heterogeneous catalysis,
surfaces/interfaces, & environmental
sci.
Dennis Nordlund, Hiro Ogasawara,
Zhi Liu
Plasma physics Phil Heimann
High pressure materials physic Jerry Hastings
Each breakout will be introduced in more detail this afternoon
Breakout Contribution Template
LCLS-II Scientific Opportunities Workshop, Feb. 2015
• Everyone is encouraged to contribute a scientific opportunity for
LCLS-II
• Template slides provide a guide for input.
• It’s not to late to start!
Breakout Deliverables
LCLS-II Scientific Opportunities Workshop, Feb. 2015
• Summary slides for closeout that address the charge
• Written notes addressing the charge with respect to scientific impact
and relevance to LCLS-II
• Answers to the LCLS-II parameters questions
• Notes from breakout discussion (scribe)
• Collection of slides (on a memory stick) presented at the
breakout. (scribe)
Breakout discussion FAQ
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Q: LCLS-II sounds great, but it can’t answer the most important questions in
my field...should I go home?
A: You should stay. Focus on the key pieces where LCLS-II can provide
unique insight.
Q: I have this great idea, but it requires 10fs synchronization between the
optical and x-ray pulses, and the spec is <20fs.
A: Requirements outside of the nominal should provide a clearly justified
scientific opportunity. Develop meaningful scientific advances starting with
<20 fs (nominal) synchronization and working toward the target
synchronization.
Q: I can do my experiment at LCLS today. At LCLS-II, I would do the same
thing just a 1000 time faster. Is that really unique?
A: It depends, but if you need one year of LCLS-I beamtime—which you
obviously can’t get—to make progress on your experiment and one shift at
LCLS-II would do the same then YES that is unique.
Build from previous work!
2012 2012
SLAC/LBNL 2008 BES 2009
2007 2009
2009 2010
Document are available on the workshop website
LCLS-II Scientific Opportunities Workshop, Feb. 2015
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Scientific Opportunity
An Example
Your Name
Understanding Multi-electron Photo-Catalytic Systems
Science Challenge/Opportunity
• Understanding natural and artificial photo-catalysts on natural
time scales and under operating conditions
• Critically missing is a complete characterization of the electronic
and atomic structure of rare/transient intermediate states
responsible for key steps in catalysis (e.g. water splitting)
Significance & Impact
• Deeper understanding of natural photo-catalysts is essential to
design efficient, robust, chemically selective catalytic systems
from earth-abundant elements
• Optimization of artificial systems requires characterization of
their dynamics under operating conditions
Challenges & LCLS-II Strengths
• Sub-nm resolution, chemical specificity, dynamics.
• Tunable ultrafast soft X-rays at high rep rate will enable
chemically-specific characterization of rare transient
intermediate states (occupied, unoccupied and collective states)
via time-resolved RIXS.
• Two-color, tailored laser excitation, wet RIXS endstation
4-photon, 4-electron catalyst with dynamics
spanning sub-psec to msec. Critical S4 state is
metastable and has eluded characterization
with present methods/sources.
O2 Evolving Catalyst
Mn4CaO5
H+, e-
S0 S1
S2
S3
S4
H+, e- H+, e-
O2 e-
hn
hn
hn hn
Workshop (Chemistry, Materials, life Sciences) Breakout Session
Important “grand challenge
level” scientific question
LCLS-II connection
Baseline and future
upgrade
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Experimental Approach
• Techniques(s) – Dynamic electronic structure of transition-metal catalysts. Chemical
specificity to transition-metal and ligand(s)
– Time-resolved RIXS, two-color spectroscopy, stimulated Raman,
multidimensional spectroscopy
• Tools – High-resolution (100 meV), high-throughput RIXS spectrometer for
solution-phase samples (jets or droplets for shot-to-shot sample
replacement. Suitable designs are presently available that represent
a modest advance beyond current instruments.
– Two-color and multidimensional spectroscopy requires
independently tunable pulses from FEL (DE ~0-500 eV), and optics
for manipulating them.
• Alternatives – Synchrotron approaches rely on largely static measurements of cry-
trapped states. Not all intermediates can be cryo-trapped, and fixed
samples are susceptible to damage as significant accumulated
photons are required.
static N K-edge RIXS map - So
(BESSY – Wernet, Huse et al.)
incident energy (eV)
en
erg
y lo
ss
(eV
)
1MLCT
DE
N-1s
3MLCT
Resonant Inelastic X-ray Scattering
(RIXS, X-ray Raman)
• Occupied & unoccupied states
• Charge transfer
• Multi-particle excitations
hνout
Your Name
Time resolved RIXS, two-
color spectroscopy….
Specific and quantitative
parameter requirements
Alternatives discussion
Take Credit! LCLS-II Scientific Opportunities Workshop, Feb. 2015
LCLS-II Scientific Opportunities Workshop, Feb. 2015
From this workshop
Through instrumentation
To important science at LCLS-II
Toward Science at LCLS-II …
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Delivering effective capabilities for science requires
parallel effort
• Scientific opportunities are identified through the workshop, and through ongoing activities of science working groups, and captured in a science document
Science
• R&D and planning for LCLS-II instrumentation is ongoing at the LCLS facility, and will be guided and prioritized in large part by science opportunities and needs identified for LCLS-II
R&D
• LCLS-II beam parameters are optimized by the LCLS-II project with guidance from scientific drivers.
LCLS-II
Input for R&D
LCLS-II Scientific Opportunities Workshop, Feb. 2015
• The LCLS operating facility will guide instrumentation for LCLS-II.
R&D is underway in many areas
• X-ray Detectors
• Pump Lasers
• Data Acquisition
• Sample Delivery
• Polarization Control
• Seeding
• LCLS-II accelerator
parameters being developed
and priorities
• Bi-weekly discussion
between with LCLS & LCLS-
II to inform and drive
progress in these areas.
LCLS-II Scientific Opportunities Workshop, Feb. 2015
LCLS-II & Instrumentation
LCLS-II Operating Facility Layout
LCLS-II Scientific Opportunities Workshop, Feb. 2015
0.25-1.3 keV (120kW) 4 GeV, 0.3 mA, 1.2MW
Cu Linac
NEH FEH
SC Linac
NEH FEH
H4 H4.5
H5 H6
H2 H4 H4.5
H3
H1
H3 H5
H6
• Polarization currently under evaluation
• Soft x-ray undulator is linear horizontal. Option for elliptical
polarization control requires strong scientific support
• Hard x-ray undulator has option for either linear vertical or linear
horizontal.
Soft x-ray instrumentation at LCLS-II
LCLS-II Scientific Opportunities Workshop, Feb. 2015
As part of the LCLS-II project , a single soft x-ray
beamline (200eV-1300eV) will be built.
The current soft x-ray beamlines in hutches 1 and 2 will
be removed.
Scientific opportunities will drive additional
instrumentation
Monochromatic beamline
High resolution x-ray emission spectrometers
Reaction-microscope system
Pulsed magnetic field systems
Upgraded or new end station systems
Instrumentation plan for LCLS-II
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Space for instruments at LCLS-II is constrained by the layout of
the Near and Far Experiment Halls.
Significant reconfiguration and development of the NEH
instruments is expected.
Future
Instrument
Space
Future
Instrument
Space
Control Rooms
Hard x-ray instrumentation
LCLS-II Scientific Opportunities Workshop, Feb. 2015
The hard x-ray instruments will remain in the same
location for LCLS-II with ancillary upgrades necessary for
LCLS-II compatibility
All four hard x-ray instruments can use the LCLS-II beam
XPP, XCS and MEC can operate at photon energies as
high as 25keV at lower repetition rates because a mirror
upgrade project that is currently underway.
Because of a mirror upgrade the CXI instrument will be
capable of delivering focused beam at higher repetition
rate.
Future detector, pump laser and DAQ upgrade options
are part of the current LCLS facility development.
Summary
We are charged to develop important science
opportunities unique to LCLS-II at the startup of
LCLS-II and beyond.
Breakout group deliverables will develop into the
Scientific Opportunities Document
The R&D on instrumentation at LCLS along with
the development of the LCLS-II project are
underway in parallel—now is the time to begin
refining the instrumentation plan.
LCLS-II Scientific Opportunities Workshop, Feb. 2015
27
LCLS-II Talks and Templates on Website
Insert Presentation Title in Slide Master
http://lcls.slac.stanford.edu/ScienceFeb15
LCLS-II Scientific Opportunities Workshop, Feb. 2015
Questions & Discussion
END
LCLS-II Scientific Opportunities Workshop, Feb. 2015
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