Free Energy Calculations for Identifying Efficient Promoter Molecules of Binary sH Hydrogen Clathrates

被引：6

作者：

Atamas, Alexander A. ^{[1
]}

Koudriachova, Marina V. ^{[2
]}

de Leeuw, Simon W. ^{[3
]}

Cuppen, Herma M. ^{[1
]}

机构：

[1] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

[2] UCL, Dept Chem, London WC1E 6BT, England

[3] Leiden Univ, Gorlaeus Labs, Leiden Inst Chem, NL-2300 RA Leiden, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 38期

基金：

欧洲研究理事会;

关键词：

PHASE-EQUILIBRIUM MEASUREMENTS; MONTE-CARLO CALCULATIONS; WATER CAVITIES; STRUCTURE-II; STORAGE; STABILITY; DYNAMICS; SIMULATIONS; CLUSTERS; PROGRAM;

D O I：

10.1021/jp501249k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

To determine the stabilizing effect of different promoter molecules on the clathrate, the Gibbs free energy of fully occupied binary sH hydrogen clathrates with secondary guest molecules in the large cages is calculated with Monte Carlo simulations. The small and medium cages of sH are occupied by one Hy guest molecule. Various promoter molecules enclathrated in the large cages are considered. Simulations are conducted in the pressure range of 250-1000 atm for temperatures ranging from 233 to 273 K. We investigate the effect of dipole moment and molecular size on the thermodynamic stability of sH hydrogen clathrate hydrate.

引用

页码：22211 / 22220

页数：10

共 50 条

[1] Monte Carlo Calculations of the Free Energy of Binary SII Hydrogen Clathrate Hydrates for Identifying Efficient Promoter Molecules
Atamas, Alexander A.
Cuppen, Herma M.
Koudriachova, Marina V.
de Leeuw, Simon W.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (04): : 1155 - 1165
[2] Prediction of efficient promoter molecules of sH hydrogen hydrate: An ab initio study
Liu, Jinxiang
Yan, Yujie
Chen, Gang
Hou, Jian
Yan, Youguo
Liu, Haiying
Li, Shujuan
Zhang, Jun
[J]. CHEMICAL PHYSICS, 2019, 516 : 15 - 21
[3] A method distinguishing between guest molecules that can form sI, sII, and sH hydrogen clathrates
Atamas, Alexander A.
de Leeuw, Simon W.
Cuppen, Herma M.
[J]. RSC ADVANCES, 2015, 5 (33) : 26376 - 26382
[4] Free-Energy Calculations of the Intercage Hopping Barriers of Hydrogen Molecules in Clathrate Hydrates
Burnham, Christian J.
English, Niall J.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (30): : 16561 - 16567
[5] Efficient Energy Gradient Calculations for Binary and Polyphase Sequences
Baden, J. M.
Davis, Michael S.
Schmieder, Lance
[J]. 2015 IEEE INTERNATIONAL RADAR CONFERENCE (RADARCON), 2015, : 304 - 309
[6] Identifying low variance pathways of intermediates for free energy calculations
Pham, Tri T.
Shirts, Michael R.
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
[7] Absolute Binding Free Energy Calculations for Buried Water Molecules
Ge, Yunhui
Baumann, Hannah M.
Moble, David L.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (11) : 6482 - 6499
[8] Efficient and Accurate Free Energy Calculations on Trypsin Inhibitors
de Ruiter, Anita
Oostenbrink, Chris
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (10) : 3686 - 3695
[9] Free Energy Calculations: An Efficient Adaptive Biasing Potential Method
Dickson, Bradley M.
Legoll, Frederic
Lelievre, Tony
Stoltz, Gabriel
Fleurat-Lessard, Paul
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (17): : 5823 - 5830
[10] Solar binary chemical depolymerization of lignin for efficient production of small molecules and hydrogen
Wang, Jiaqi
Yan, Chao
Zhu, Lingyue
Gu, Di
Zhang, Dan
Wang, Hongming
Wang, Baohui
[J]. BIORESOURCE TECHNOLOGY, 2019, 272 : 249 - 258

← 1 2 3 4 5 →