Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling

1999 ◽  
Vol 111 (19) ◽  
pp. 9025-9033 ◽  
Author(s):  
Robert M. Shroll ◽  
David E. Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Clay Mineral ◽  
Canonical Ensemble ◽  
Grand Canonical Ensemble ◽  
Dynamics Simulations ◽  
Grand Canonical

Computer Simulation of Diffusion and Adsorption in Pillared Clays

1994 ◽  
Vol 368 ◽  
Author(s):  
Xiaohua YI ◽  
Muhammad Sahimi ◽  
Katherine S. Shing
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Monte Carlo ◽  
Canonical Ensemble ◽  
Finite Size ◽  
Grand Canonical Ensemble ◽  
Pillared Clays ◽  
Ensemble Monte Carlo ◽  
Dynamics Simulations ◽  
Grand Canonical

ABSTRACTWe developed a model to describe the morphology and energetics of pillared clays. Grand- Canonical Ensemble Monte Carlo and Molecular Dynamics simulations are used to study diffusion and adsorption of finite-size molecules in such systems, and the effect of various factors on these processes is investigated.

QUASI SYMPLECTIC INTEGRATORS: AN ALTERNATIVE TO NOSÉ HOOVER DYNAMICS?

2005 ◽  
Vol 05 (02) ◽  
pp. L225-L232
Author(s):  
RICCARDO MANNELLA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Numerical Integration ◽  
Canonical Ensemble ◽  
Symplectic Integrators ◽  
Langevin Equations ◽  
Dynamics Simulations

Quasi symplectic algorithms for the numerical integration of Langevin equations describing systems in a canonical ensemble are discussed. It is shown that they could be an alternative to molecular dynamics simulations done with a Nosé Hoover booster.

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