Methane clathrate hydrates: melting, supercooling and phase separation from molecular dynamics computer simulations

1996 ◽  
Vol 89 (3) ◽  
pp. 819-834 ◽  
Author(s):  
OLE FØRRISDAHL ◽  
BJØRN KVAMME ◽  
A.D. J. HAYMET
Keyword(s):  
Molecular Dynamics ◽  
Phase Separation ◽  
Computer Simulations ◽  
Clathrate Hydrates ◽  
Methane Clathrate

Acoustic-propagation properties of methane clathrate hydrates from non-equilibrium molecular dynamics

2019 ◽  
Vol 151 (14) ◽  
pp. 144505 ◽  
Author(s):  
Dolores Melgar ◽  
Mohammad Reza Ghaani ◽  
Marco Lauricella ◽  
Gareth S. O’Brien ◽  
Niall J. English
Keyword(s):  
Molecular Dynamics ◽  
Acoustic Propagation ◽  
Clathrate Hydrates ◽  
Non Equilibrium Molecular Dynamics ◽  
Propagation Properties ◽  
Methane Clathrate ◽  
Non Equilibrium

scholarly journals Studying the mechanism of phase separation in aqueous solutions of globular proteins via molecular dynamics computer simulations

2021 ◽  
Vol 23 (1) ◽  
pp. 415-424 ◽  
Author(s):  
Sandi Brudar ◽  
Jure Gujt ◽  
Eckhard Spohr ◽  
Barbara Hribar-Lee
Keyword(s):  
Molecular Dynamics ◽  
Phase Separation ◽  
Aqueous Solutions ◽  
Computer Simulations ◽  
Biological Process ◽  
Globular Proteins ◽  
Living Cells ◽  
P Proteins

Proteins are the most abundant biomacromolecules in living cells, where they perform vital roles in virtually every biological process.

scholarly journals Universality class of the motility-induced critical point in large scale off-lattice simulations of active particles.

Soft Matter ◽  
2021 ◽  
Author(s):  
Claudio Maggi ◽  
Matteo Paoluzzi ◽  
Andrea Crisanti ◽  
Emanuela Zaccarelli ◽  
Nicoletta Gnan
Keyword(s):  
Phase Separation ◽  
Critical Point ◽  
Computer Simulations ◽  
Large Scale ◽  
Universality Class ◽  
Critical Behaviour ◽  
Two Dimensional ◽  
Dimensional Model ◽  
Active Particles ◽  
Two Dimensional Model

We perform large-scale computer simulations of an off-lattice two-dimensional model of active particles undergoing a motility-induced phase separation (MIPS) to investigate the systems critical behaviour close to the critical point...

scholarly journals Simulation of Mechanical Deformation and Tribology of Nano-Thin Amorphous Hydrogenated Carbon (a:Ch) Films Using Molecular Dynamics

1996 ◽  
Vol 436 ◽  
Author(s):  
J. N. Glosli ◽  
M. R. Philpott ◽  
J. Belak
Keyword(s):  
Molecular Dynamics ◽  
Substrate Temperature ◽  
Computer Simulations ◽  
Mechanical Deformation ◽  
Porous Graphite ◽  
Pure Carbon ◽  
Substrate Temperatures ◽  
Amorphous Hydrogenated Carbon ◽  
Deposition Energy

AbstractMolecular dynamics computer simulations are used to study the effect of substrate temperature on the microstructure of deposited amorphous hydrogenated carbon (a:CH) films. A transition from dense diamond-like films to porous graphite-like films is observed between substrate temperatures of 400K and 600K for a deposition energy of 20 eV. The dense a:CH film grown at 300K and 20 eV has a hardness (˜50 GPa) about half that of a pure carbon (a:C) film grown under the same conditions.

Computer Simulation Studies of Fracture in Vitreous Silica

2002 ◽  
Vol 731 ◽  
Author(s):  
Romulo Ochoa ◽  
Michael Arief ◽  
Joseph H. Simmons
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Computer Simulations ◽  
Silica Glass ◽  
Vitreous Silica ◽  
Uniaxial Strain ◽  
Force Function ◽  
Simulation Studies ◽  
Previous Fracture ◽  
Computer Simulation Studies

AbstractWe conduct molecular dynamics computer simulations of fracture in silica glass using the van Beest, Kramer, and van Santen model. Stress is applied by uniaxial strain at different pulling rates. Comparisons with previous fracture simulations of silica that used the Soules force function are presented. We find that in both models stress is relieved by rotation of the (SiO4)-2 tetrahedrons, increasing Si-O-Si bonding angles, and only small changes in the tetrahedron dimensions and O-Si-O angles.

Computer simulations of the dynamics of doubly occupied N2 clathrate hydrates

2002 ◽  
Vol 117 (14) ◽  
pp. 6637-6645 ◽  
Author(s):  
E. P. van Klaveren ◽  
J. P. J. Michels ◽  
J. A. Schouten ◽  
D. D. Klug ◽  
J. S. Tse
Keyword(s):  
Computer Simulations ◽  
Clathrate Hydrates
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