scholarly journals Numerical methods for molecular dynamics. Final report, August 1, 1993--January 31, 1996

1997 ◽  
Author(s):  
R.D. Skeel
Keyword(s):  
Molecular Dynamics ◽  
Numerical Methods ◽  
Final Report

Numerical Methods for the Kinetic Theory of Fluids

2018 ◽  
Author(s):  
Sauro Succi
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Numerical Methods ◽  
Kinetic Theory ◽  
Computational Efficiency ◽  
Lattice Boltzmann ◽  
Direct Simulation Monte Carlo ◽  
Particle Methods ◽  
Direct Simulation ◽  
Simulation Monte Carlo

This chapter provides a bird’s eye view of the main numerical particle methods used in the kinetic theory of fluids, the main purpose being of locating Lattice Boltzmann in the broader context of computational kinetic theory. The leading numerical methods for dense and rarified fluids are Molecular Dynamics (MD) and Direct Simulation Monte Carlo (DSMC), respectively. These methods date of the mid 50s and 60s, respectively, and, ever since, they have undergone a series of impressive developments and refinements which have turned them in major tools of investigation, discovery and design. However, they are both very demanding on computational grounds, which motivates a ceaseless demand for new and improved variants aimed at enhancing their computational efficiency without losing physical fidelity and vice versa, enhance their physical fidelity without compromising computational viability.

scholarly journals Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

2012 ◽  
Vol 38 (4-5) ◽  
pp. 245-259 ◽  
Author(s):  
H.M. Aktulga ◽  
J.C. Fogarty ◽  
S.A. Pandit ◽  
A.Y. Grama
Keyword(s):  
Molecular Dynamics ◽  
Numerical Methods ◽  
Reactive Molecular Dynamics ◽  
Algorithmic Techniques

scholarly journals Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

2012 ◽  
Vol 34 (1) ◽  
pp. C1-C23 ◽  
Author(s):  
Hasan Metin Aktulga ◽  
Sagar A. Pandit ◽  
Adri C. T. van Duin ◽  
Ananth Y. Grama
Keyword(s):  
Molecular Dynamics ◽  
Numerical Methods ◽  
Reactive Molecular Dynamics ◽  
Algorithmic Techniques
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