nucleation mechanism
DESCRIPTION
0.6 ps. Nucleation Mechanism. Most common model: Methane solvation shell is dodecahedral hydrate cage Nucleation occurs by aggregation of dodecahedral water cages Other models based on long-range ordering of methane molecules. Mechanism: Long Lived Fragments. Cluster Growth. - PowerPoint PPT PresentationTRANSCRIPT
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Nucleation MechanismMost common model:Methane solvation shell is dodecahedral hydrate cageNucleation occurs by aggregation of dodecahedral water cages
Other models based on long-range ordering of methane molecules
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Mechanism: Long Lived Fragments
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Cluster GrowthLarge, rapid variations in cluster sizeNot dependent on clustering distance
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2.75 A
3.3 A
3.5 A
t / ns
number of hydrate waters
Size of Biggest Cluster
3.5A
0.00225
0.00323
0.00420
0.00519
0.00625
0.00714
0.00816
0.00918
0.0121
0.01128
0.01215
0.01318
0.01419
0.01518
0.01625
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0.01820
0.01923
0.0224
0.02116
0.02221
0.02318
0.02430
0.02519
0.02622
0.02731
0.02823
0.02919
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0.03123
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0.03337
0.03424
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0.03828
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0.0426
0.04122
0.04232
0.04322
0.04428
0.04521
0.04631
0.04736
0.04832
0.04923
0.0524
0.05131
0.05215
0.05322
0.05423
0.05528
0.05617
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0.05833
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0.0623
0.06123
0.06223
0.06327
0.06418
0.06514
0.06621
0.06729
0.06823
0.06923
0.0720
0.07122
0.07227
0.07313
0.07420
0.07525
0.07623
0.07719
0.07816
0.07927
0.0828
0.08139
0.08233
0.08328
0.08421
0.08523
0.08625
0.08733
0.08835
0.08925
0.0916
0.09112
0.09227
0.09311
0.09425
0.09538
0.09621
0.09738
0.09824
0.09918
0.116
0.10113
0.10229
0.10333
0.10429
0.10535
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0.10716
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0.10924
0.1121
0.11116
0.11224
0.11321
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0.12228
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0.12926
0.1323
0.13120
0.13218
0.13324
0.13427
0.13523
0.13622
0.13714
0.13823
0.13934
0.1420
0.14113
0.14226
0.14320
0.14424
0.14519
0.14642
0.14731
0.14821
0.14927
0.1522
0.15131
0.15225
0.15325
0.15431
0.15524
0.15634
0.15738
0.15835
0.15928
0.1626
0.16128
0.16248
0.16343
0.16434
0.16535
0.16617
0.16736
0.16827
0.16931
0.1724
0.17123
0.17221
0.17332
0.17422
0.17540
0.17624
0.17728
0.17826
0.17932
0.1820
0.18123
0.18243
0.18349
0.18423
0.18526
0.18616
0.18731
0.18836
0.18927
0.1934
0.19142
0.19225
0.19346
0.19420
0.19533
0.19647
0.19741
0.19818
0.19940
0.231
0.20136
0.20245
0.20327
0.20443
0.20552
0.20646
0.20738
0.20839
0.20948
0.2134
0.21135
0.21239
0.21323
0.21433
0.21532
0.21640
0.21730
0.21844
0.21940
0.2234
0.22155
0.22242
0.22343
0.22441
0.22540
0.22647
0.22748
0.22841
0.22940
0.2344
0.23159
0.23268
0.23339
0.23453
0.23539
0.23635
0.23764
0.23853
0.23981
0.2453
0.24137
0.24257
0.24339
0.24445
0.24556
0.24649
0.24750
0.24857
0.24942
0.2549
0.25163
0.25250
0.25345
0.25452
0.25578
0.25645
0.25738
0.25858
0.25966
0.2646
0.26159
0.26256
0.26358
0.26447
0.26547
0.26646
0.26750
0.26851
0.26949
0.2735
0.27177
0.27232
0.27357
0.27443
0.27547
0.27652
0.27752
0.27857
0.27960
0.2851
0.28164
0.28264
0.28349
0.28448
0.28550
0.28642
0.28735
0.28858
0.28967
0.2954
0.29165
0.29254
0.29350
0.29457
0.29555
0.29635
0.29751
0.29845
0.29956
0.356
0.30156
0.30343
0.30455
0.30564
0.30654
0.30746
0.30874
0.30954
0.3157
0.31159
0.31235
0.31352
0.31467
0.31537
0.31630
0.31744
0.31858
0.31942
0.3258
0.32153
0.32257
0.32367
0.32458
0.32561
0.32673
0.32752
0.32847
0.32954
0.3352
0.33160
0.33247
0.33355
0.33448
0.33590
0.33652
0.33763
0.33855
0.33942
0.3456
0.34154
0.34239
0.34357
0.34459
0.34543
0.34656
0.34763
0.34840
0.34943
0.3553
0.35152
0.35248
0.35344
0.35445
0.35546
0.35657
0.35747
0.35861
0.35974
0.3651
0.36149
0.36259
0.36362
0.36450
0.36548
0.36647
0.36770
0.36879
0.36976
0.3735
0.37166
0.37255
0.37390
0.37482
0.37549
0.37675
0.37761
0.37890
0.37956
0.3868
0.38154
0.38263
0.38355
0.38476
0.38576
0.38690
0.38745
0.38872
0.38990
0.3968
0.39143
0.39252
0.39349
0.39457
0.39562
0.39666
0.39750
0.39867
0.39953
0.444
0.40189
0.40242
0.40394
0.40457
0.40561
0.40646
0.40757
0.40847
0.40948
0.4157
0.41144
0.41254
0.41344
0.41453
0.41547
0.41641
0.41738
0.41852
0.41935
0.4242
0.42170
0.42298
0.42358
0.42460
0.42565
0.42659
0.42748
0.42860
0.42939
0.4350
0.43148
0.43253
0.43359
0.43473
0.43546
0.43672
0.43743
0.43872
0.43955
0.4443
0.44137
0.44288
0.44322
0.44460
0.44539
0.44686
0.44756
0.44851
0.44948
0.4552
0.45139
0.45248
0.45333
0.45457
0.45556
0.45643
0.45754
0.458105
0.45957
0.4673
0.46167
0.46265
0.46349
0.46485
0.46599
0.466100
0.46761
0.46874
0.46981
0.4781
0.47177
0.47280
0.47353
0.47454
0.47566
0.47670
0.47768
0.47883
0.47965
0.4848
0.48186
0.48237
0.48391
0.48483
0.48568
0.48673
0.48794
0.48852
0.489104
0.4948
0.49141
0.49227
0.49394
0.49447
0.49549
0.49645
0.49732
0.49842
0.49982
0.553
0.50172
0.50276
0.50387
0.50436
0.50554
0.50675
0.50764
0.50850
0.50947
0.5137
0.51155
0.51271
0.51396
0.51467
0.51574
0.51654
0.51782
0.51864
0.51968
0.5271
0.52178
0.52286
0.52360
0.52458
0.52560
0.52677
0.52751
0.52855
0.52949
0.53100
0.53189
0.53284
0.53345
0.53486
0.53562
0.53648
0.53770
0.53880
0.53989
0.5447
0.54169
0.54246
0.54374
0.54469
0.54582
0.54680
0.54788
0.54891
0.54981
0.5570
0.55177
0.55260
0.55333
0.55488
0.55538
0.55679
0.55771
0.55847
0.55954
0.5655
0.56153
0.56256
0.56393
0.56450
0.56592
0.56674
0.567117
0.56892
0.56970
0.5796
0.57163
0.57267
0.57355
0.57457
0.57560
0.57674
0.57778
0.57868
0.57980
0.5857
0.58162
0.58297
0.58359
0.58481
0.58579
0.586105
0.58747
0.58864
0.58984
0.59107
0.59146
0.59274
0.59369
0.59495
0.59564
0.59669
0.59769
0.59866
0.59978
0.663
0.60158
0.60258
0.60467
0.60555
0.60674
0.60750
0.60887
0.60969
0.6195
0.61198
0.61251
0.61344
0.61442
0.61588
0.61650
0.61748
0.61880
0.61949
0.6288
0.62143
0.62244
0.62381
0.62469
0.62544
0.62663
0.62766
0.62858
0.62944
0.6375
0.63151
0.632103
0.63371
0.63446
0.63569
0.63659
0.63762
0.63860
0.63980
0.6491
0.64176
0.64274
0.64350
0.64464
0.64585
0.646107
0.64769
0.64884
0.64991
0.6599
0.65185
0.65289
0.65353
0.65465
0.65569
0.65654
0.65770
0.65866
0.65973
0.6673
0.66178
0.66271
0.66361
0.66465
0.66587
0.66682
0.66758
0.66868
0.66958
0.6773
0.671106
0.67273
0.67347
0.67479
0.67589
0.67671
0.67793
0.67883
0.67976
0.6864
0.681100
0.68293
0.68387
0.68465
0.685121
0.686127
0.68790
0.68867
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