Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models

Christian J. Burnham; Niall J. English

doi:10.1063/1.4947039

Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models

The Journal of Chemical Physics ◽

10.1063/1.4947039 ◽

2016 ◽

Vol 144 (16) ◽

pp. 164503 ◽

Cited By ~ 18

Author(s):

Christian J. Burnham ◽

Niall J. English

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Clathrate Hydrates ◽

Dynamics Simulation ◽

Water Models

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Dataset of molecular dynamics simulation trajectories of amino-acid solutions with various force fields, water models and modified force field parameters

Data in Brief ◽

10.1016/j.dib.2020.105483 ◽

2020 ◽

Vol 30 ◽

pp. 105483

Author(s):

Jiří Průša ◽

Michal Cifra

Keyword(s):

Molecular Dynamics ◽

Amino Acid ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Force Fields ◽

Dynamics Simulation ◽

Acid Solutions ◽

Amino Acid Solutions ◽

Water Models ◽

Force Field Parameters

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Transport properties of bulk water at 243–550 K: a Comparative molecular dynamics simulation study using SPC/E, TIP4P, and TIP4P/2005 water models

Molecular Physics ◽

10.1080/00268976.2018.1562123 ◽

2019 ◽

Vol 117 (14) ◽

pp. 1926-1933 ◽

Cited By ~ 4

Author(s):

Song Hi Lee ◽

Jahun Kim

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Transport Properties ◽

Simulation Study ◽

Bulk Water ◽

Dynamics Simulation ◽

Water Models

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Molecular dynamics simulation for studying the stability of structure H clathrate-hydrates of argon and large guest molecules

Journal of Dispersion Science and Technology ◽

10.1080/01932691.2018.1446145 ◽

2018 ◽

Vol 39 (11) ◽

pp. 1572-1581 ◽

Cited By ~ 1

Author(s):

Pourya Reshadi ◽

Hamid Modarress ◽

Bahram Dabir ◽

Sepideh Amjad-Iranagh

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Clathrate Hydrates ◽

Dynamics Simulation ◽

Guest Molecules ◽

The Stability ◽

Stability Of Structure

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Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results

Condensed Matter Physics ◽

10.5488/cmp.18.13603 ◽

2015 ◽

Vol 18 (1) ◽

pp. 13603 ◽

Cited By ~ 7

Author(s):

Galicia-Andrés ◽

Dominguez ◽

Pizio

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Temperature Dependence ◽

Dynamics Simulation ◽

Microscopic Structure ◽

Density Anomaly ◽

Water Models ◽

Simulation Results

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Molecular Dynamics Simulation Study of Water Surfaces: Comparison of Flexible Water Models

The Journal of Physical Chemistry B ◽

10.1021/jp1067022 ◽

2010 ◽

Vol 114 (43) ◽

pp. 13786-13795 ◽

Cited By ~ 65

Author(s):

Pak K. Yuet ◽

Daniel Blankschtein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Water Surfaces ◽

Water Models

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Water Vacancy Driven Diffusion in Clathrate Hydrates: Molecular Dynamics Simulation Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b00853 ◽

2017 ◽

Vol 121 (15) ◽

pp. 8280-8289 ◽

Cited By ~ 10

Author(s):

Hsuan Lo ◽

Ming-Tsung Lee ◽

Shiang-Tai Lin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Clathrate Hydrates ◽

Dynamics Simulation

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Molecular Dynamics Simulation of Structure II Clathrate Hydrates of Xenon and Large Hydrocarbon Guest Molecules

Journal of Cluster Science ◽

10.1007/s10876-011-0358-6 ◽

2011 ◽

Vol 22 (1) ◽

pp. 11-30 ◽

Cited By ~ 2

Author(s):

H. Erfan Niya ◽

H. Modarress ◽

E. Zaminpayma

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Clathrate Hydrates ◽

Dynamics Simulation ◽

Guest Molecules

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Molecular dynamics simulation of structure H clathrate-hydrates of binary guest molecules

Journal of Natural Gas Chemistry ◽

10.1016/s1003-9953(10)60242-3 ◽

2011 ◽

Vol 20 (6) ◽

pp. 577-584 ◽

Cited By ~ 5

Author(s):

Hamid Erfan-Niya ◽

Hamid Modarress

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Clathrate Hydrates ◽

Dynamics Simulation ◽

Guest Molecules

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Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

Energies ◽

10.3390/en6063072 ◽

2013 ◽

Vol 6 (6) ◽

pp. 3072-3081 ◽

Cited By ~ 10

Author(s):

Niall English

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Clathrate Hydrates ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics ◽

Blue Gene

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Molecular dynamics simulation study of the anomalous thermal conductivity of clathrate hydrates

The Journal of Chemical Physics ◽

10.1063/1.471705 ◽

1996 ◽

Vol 104 (23) ◽

pp. 9569-9577 ◽

Cited By ~ 51

Author(s):

Ryoji Inoue ◽

Hideki Tanaka ◽

Koichiro Nakanishi

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Clathrate Hydrates ◽

Dynamics Simulation

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