Evidence from mixed hydrate nucleation for a funnel model of crystallization

被引:45
作者
Hall, Kyle Wm. [1 ]
Carpendale, Sheelagh [2 ]
Kusalik, Peter G. [1 ]
机构
[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada
[2] Univ Calgary, Dept Comp Sci, Calgary, AB T2N 1N4, Canada
基金
加拿大自然科学与工程研究理事会; 加拿大创新基金会;
关键词
nucleation; gas clathrate hydrates; potential energy landscapes; crystallization funnel; molecular dynamics simulation; MOLECULAR-DYNAMICS SIMULATIONS; METHANE HYDRATE; HOMOGENEOUS NUCLEATION; ENERGY LANDSCAPES; AQUEOUS METHANE; GROWTH; WATER; PATHWAYS; ICE; CHALLENGES;
D O I
10.1073/pnas.1610437113
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
The molecular-level details of crystallization remain unclear for many systems. Previous work has speculated on the phenomenological similarities between molecular crystallization and protein folding. Here we demonstrate that molecular crystallization can involve funnel-shaped potential energy landscapes through a detailed analysis of mixed gas hydrate nucleation, a prototypical multicomponent crystallization process. Through this, we contribute both: (i) a powerful conceptual framework for exploring and rationalizing molecular crystallization, and (ii) an explanation of phenomenological similarities between protein folding and crystallization. Such funnel-shaped potential energy landscapes may be typical of broad classes of molecular ordering processes, and can provide a new perspective for both studying and understanding these processes.
引用
收藏
页码:12041 / 12046
页数:6
相关论文
共 49 条
[1]   A general purpose model for the condensed phases of water: TIP4P/2005 [J].
Abascal, JLF ;
Vega, C .
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (23)
[2]   Reaction Coordinate of Incipient Methane Clathrate Hydrate Nucleation [J].
Barnes, Brian C. ;
Knott, Brandon C. ;
Beckham, Gregg T. ;
Wu, David T. ;
Sum, Amadeu K. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 118 (46) :13236-13243
[3]   MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690
[4]   Clathrate hydrates with hydrogen-bonding guests [J].
Buch, Victoria ;
Devlin, J. Paul ;
Monreal, I. Abrrey ;
Jagoda-Cwiklik, Barbara ;
Uras-Aytemiz, Nevin ;
Cwiklik, Lukasz .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (44) :10245-10265
[5]   TRANSITION-STATES AND FOLDING DYNAMICS OF PROTEINS AND HETEROPOLYMERS [J].
CHAN, HS ;
DILL, KA .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (12) :9238-9257
[6]   A new order parameter for tetrahedral configurations [J].
Chau, PL ;
Hardwick, AJ .
MOLECULAR PHYSICS, 1998, 93 (03) :511-518
[7]   Determining the phase diagram of water from direct coexistence simulations: The phase diagram of the TIP4P/2005 model revisited [J].
Conde, M. M. ;
Gonzalez, M. A. ;
Abascal, J. L. F. ;
Vega, C. .
JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (15)
[8]   Determining the three-phase coexistence line in methane hydrates using computer simulations [J].
Conde, M. M. ;
Vega, C. .
JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (06)
[9]   Efficient Hydrate Plug Prevention [J].
Creek, J. L. .
ENERGY & FUELS, 2012, 26 (07) :4112-4116
[10]   THE ABILITY OF SMALL MOLECULES TO FORM CLATHRATE HYDRATES OF STRUCTURE-II [J].
DAVIDSON, DW ;
HANDA, YP ;
RATCLIFFE, CI ;
TSE, JS ;
POWELL, BM .
NATURE, 1984, 311 (5982) :142-143