Handbook of Molecular Dynamics Potential Functions

ISBN 印刷: 978-1-56700-264-5

ISBN オンライン: 978-1-56700-341-3

DOI: 10.1615/978-1-56700-264-5.0

John R. Lloyd(open in a new tab) Mechanical and Astronautical Engineering Naval Postgraduate School

Tengfei Luo(open in a new tab) MIT

Part I Two-Body Potentials

DOI: 10.1615/978-1-56700-264-5.86

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目次

4th power — General Purpose Potential

AIREBO — Hydrocarbons

Berne–Pechukas — Ellipsoidal Gaussians

Beest–Kramer–Santen (BKS) — Silica and Aluminophosphate

Biswas–Hamann — Silicon Structural Energies

Born repulsive — Ionic Crystal

Born–Huggins–Mayer — NaCl-type Alkali Halides

Born–Mayer — Neutral Ground-State Atoms with Z = 2 to Z = 105

Born–Pauling — Ionic Compounds

Brenner II (REBO) — Hydrocarbons

Buckingham — Various Elements and Compounds

Chelikowsky — Formation of C60 Clusters

Coulombic — Any Charged Atom

Diep–Johnson — H2–H2 Interaction

Dipole — Particles with Charge and/or Point Dipole Moment

Dissipative particle dynamics (DPD) — Large Scale Soft, Repulsive Spheres

Embedded-Atom Method (EAM) — Metals and Semiconductors

Finite Extensible Nonlinear Elastic (FENE) — Bead-Spring Linear Polymer Melt

Fermi–Dirac — General Purpose Potential

Feuston–Garofalini — H2O–Silicate Reactive System

Gay–Berne — Aspherical Molecules

Hybrid Extended Rydberg — Alkali Metal Trimers

Harmonic — General Purpose Potential

Inverted Gaussian — General Purpose Potential

Kaxiras-Pandey, Murrell–Mottram — 2-, 3-Body Potentials for Si

Lennard-Jones —

Murrell–Carter–Farantos–Huxley–Varandas (MCFHV) —

Mittal–Chaplot — ZrW2O8

Modified Stillinger–Weber — O (Oxygen) Defects in Silicon Crystal

Polynomial — General Purpose Potential

Quartic — Breakable Bond Interaction

Rector–Swol — General Purpose Bond Potential

Rydberg (Extended) — CO and H2

Silvera–Goldman — H2 and D2 in Solid and Gas Phases

Silvera–Goldman/Deep–Johnson — Hydrogen in Carbon SWNT

Squared Harmonic — Molecular System

Stillinger–Weber —

Tang–Toennies — van der Waals Potential Model

Tersoff–Brenner — Silicon and Carbon

Yamaguchi–Maruyama — Fullerene Formation

Yukawa — Particles that Exchange Massive Scalar Field

Zhu–Philpott — H2O on Platinum Solid Surface

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