Nonequilibrium molecular dynamics via Gauss's principle of least constraint

Journal Article · Mon Aug 01 04:00:00 EDT 1983 · Phys. Rev. A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.28.1016· OSTI ID:5882532

Evans, D J; Hoover, W G; Failor, B H; Moran, B; Ladd, A J.C.

Gauss's principle of least constraint is used to develop nonequilibrium molecular-dynamics algorithms for systems subject to constraints. The treatment not only includes ''nonholonomic'' constraints: those involving velocities: but it also provides a basis for simulating nonequilibrium steady states. We describe two applications of this new use of Gauss's principle. The first of these examples, the isothermal molecular dynamics of a three-particle chain, can be treated analytically. The second, the steady-state diffusion of a Lennard-Jones liquid, near its triple point, is studied numerically. The measured diffusion coefficient agrees with independent estimates from equilibrium fluctuation theory and from Hamiltonian external fields.

• Research Organization: Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory 2600, Australia
• OSTI ID: 5882532
• Journal Information: Phys. Rev. A; (United States), Journal Name: Phys. Rev. A; (United States) Vol. 28:2; ISSN PLRAA
• Country of Publication: United States
• Language: English

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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALGORITHMS
ANALYTICAL SOLUTION
DIFFERENTIAL EQUATIONS
DIFFUSION
DYNAMICS
EQUATIONS
EQUATIONS OF MOTION
EQUILIBRIUM
FLUIDS
FUNCTIONS
GAUSS FUNCTION
ISOTHERMAL PROCESSES
LENNARD-JONES POTENTIAL
LIQUIDS
MANY-BODY PROBLEM
MATHEMATICAL LOGIC
MECHANICS
MOLECULES
NUMERICAL SOLUTION
ONE-DIMENSIONAL CALCULATIONS
PARTIAL DIFFERENTIAL EQUATIONS
POTENTIALS
STEADY-STATE CONDITIONS
THREE-BODY PROBLEM