Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures

2004 ◽  
Vol 70 (6) ◽  
Author(s):  
John K. Brennan ◽  
Martin Lísal ◽  
Keith E. Gubbins ◽  
Betsy M. Rice
Keyword(s):  
Molecular Dynamics ◽  
Dynamic Equilibrium ◽  
Direct Simulation ◽  
Reacting Mixtures ◽  
Chemically Reacting

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.

Heat Transfer in Chemically Reacting Mixtures. I

1957 ◽  
Vol 26 (2) ◽  
pp. 274-281 ◽  
Author(s):  
Joseph O. Hirschfelder
Keyword(s):  
Heat Transfer ◽  
Reacting Mixtures ◽  
Chemically Reacting

A Thermodynamic Model of Biological Body: Muscle Mechanics

1978 ◽  
Vol 100 (1) ◽  
pp. 14-19 ◽  
Author(s):  
G. Brankov ◽  
N. Petrov
Keyword(s):  
Thermodynamic Model ◽  
Viscoelastic Properties ◽  
Muscle Mechanics ◽  
Active Muscle ◽  
Body Muscle ◽  
Reacting Mixtures ◽  
Chemically Reacting

The paper is an application of the theory of chemically reacting mixtures to the mechanics of active muscle. It is indicated that some empirical rheologic models can be obtained as particular cases. Viscoelastic properties of the tissue are obtained as a result of a relaxation in the binding of actin and miosin molecules.

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