Static and Dynamic Properties of Curved Vapour-Liquid Interfaces by Massively Parallel Molecular Dynamics Simulation

Competence in High Performance Computing 2010 ◽

10.1007/978-3-642-24025-6_7 ◽

2011 ◽

pp. 73-84

Author(s):

M. T. Horsch ◽

S. K. Miroshnichenko ◽

J. Vrabec ◽

C. W. Glass ◽

C. Niethammer ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamic Properties ◽

Dynamics Simulation ◽

Massively Parallel ◽

Liquid Interfaces ◽

Parallel Molecular Dynamics

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Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation

The Journal of Chemical Physics ◽

10.1063/1.4879777 ◽

2014 ◽

Vol 140 (20) ◽

pp. 204714 ◽

Author(s):

Niall J. English ◽

Marco Lauricella ◽

Simone Meloni

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Heterogeneous Nucleation ◽

Clathrate Hydrate ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics

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Probing the Nanosecond Dynamics of a Designed Three-Stranded Beta-Sheet with a Massively Parallel Molecular Dynamics Simulation

International Journal of Molecular Sciences ◽

10.3390/ijms10031013 ◽

2009 ◽

Vol 10 (3) ◽

pp. 1013-1030 ◽

Author(s):

Vincent Voelz ◽

Edgar Luttmann ◽

Gregory Bowman ◽

Vijay Pande

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics ◽

Nanosecond Dynamics

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Massively parallel molecular-dynamics simulation of ice crystallisation and melting: The roles of system size, ensemble, and electrostatics

The Journal of Chemical Physics ◽

10.1063/1.4903786 ◽

2014 ◽

Vol 141 (23) ◽

pp. 234501 ◽

Author(s):

Niall J. English

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

System Size ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics

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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 ◽

Author(s):

Niall English

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Clathrate Hydrates ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics ◽

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Massively parallel molecular dynamics simulation of gas permeation across porous silica membranes

Journal of Membrane Science ◽

10.1016/s0376-7388(98)00283-x ◽

1999 ◽

Vol 155 (1) ◽

pp. 1-7 ◽

Author(s):

Phillip I. Pohl ◽

Grant S. Heffelfinger

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Porous Silica ◽

Gas Permeation ◽

Dynamics Simulation ◽

Massively Parallel ◽

Silica Membranes ◽

Parallel Molecular Dynamics

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Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system size

Physical Review E ◽

10.1103/physreve.92.032132 ◽

2015 ◽

Vol 92 (3) ◽

Author(s):

Niall J. English ◽

John S. Tse

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercooled Water ◽

System Size ◽

Dynamics Simulation ◽

Massively Parallel ◽

Nucleation Behavior ◽

Parallel Molecular Dynamics

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Structural and dynamic properties of vitreous and crystalline barium disilicate: molecular dynamics simulation and Raman scattering experiments

Journal of Physics D Applied Physics ◽

10.1088/0022-3727/49/43/435301 ◽

2016 ◽

Vol 49 (43) ◽

pp. 435301 ◽

Author(s):

A M Rodrigues ◽

J P Rino ◽

P S Pizani ◽

E D Zanotto

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Raman Scattering ◽

Dynamic Properties ◽

Dynamics Simulation

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Parallel molecular dynamics simulation of commercial surfactants

High-Performance Computing and Networking - Lecture Notes in Computer Science ◽

10.1007/bfb0020376 ◽

2005 ◽

pp. 223-225

Author(s):

Eamonn O'Toole ◽

Mike Surridge ◽

Colin Upstill

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Parallel Molecular Dynamics

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A simple dynamic load-balancing scheme for parallel molecular dynamics simulation on distributed memory machines

High-Performance Computing and Networking - Lecture Notes in Computer Science ◽

10.1007/bfb0100587 ◽

1999 ◽

pp. 260-269 ◽

Author(s):

Naohito Sato ◽

Jean-Marc Jézéquel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Load Balancing ◽

Dynamic Load ◽

Distributed Memory ◽

Dynamic Load Balancing ◽

Dynamics Simulation ◽

Distributed Memory Machines ◽

Parallel Molecular Dynamics

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Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

The Journal of Chemical Physics ◽

10.1063/1.4886398 ◽

2014 ◽

Vol 141 (2) ◽

pp. 024708 ◽

Author(s):

Ahmadreza F. Ghobadi ◽

J. Richard Elliott

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Liquid Interfaces ◽

Confined Fluids ◽

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