Models: Difference between revisions

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'''Idealised models''' usually consist of a simple [[Intermolecular pair potential|intermolecular pair potential]], whose purpose is often to study underlying physical phenomena, such as generalised [[phase diagrams]] and the study of [[phase transitions]]. It is entirely possible that a number of the models bear little or no resemblance to real molecular fluids.
See also: [[force fields]].
*[[Idealised models| List of idealised models]]
==Lattice models==
'''Realistic models''' are usually variants of idealised models, parametrised to study a specific atomic or molecular system with a certain degree of realism. These models are usually designed to reproduce a subset of experimental physical properties, thus a certain model may be more suitable to a particular study, whist being wholly inadequate in the study of a distinct question.
*[[Bond fluctuation model]]
*[[Realistic models | List of realistic models]]
*[[Hard hexagons]]
'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, over a range of thermodynamic conditions.
*[[Heisenberg model]]
*[[Force fields | List of force-fields]]
*[[Ising Models]]
==Interesting reading==
*[[Lattice gas]]
*[http://dx.doi.org/10.1126/science.157.3787.375 B. Widom "Intermolecular Forces and the Nature of the Liquid State: Liquids reflect in their bulk properties the attractions and repulsions of their constituent molecules", Science '''157''' pp. 375-382 (1967)]
*[[Potts model]]
*[[Self-avoiding walk chain model]]
 
=='Hard' models==
*[[Hard rods]]
*[[Hard disks]]
*[[hard sphere model | Hard sphere]]
*[[Widom-Rowlinson model]]
*[[Two-dimensional hard dumbbells]]
*[[Three-dimensional hard dumbbells]]
*[[Tangent linear hard sphere chains]]
*[[Flexible hard sphere chains]] (aka. pearl-necklace model)
*[[Branched hard sphere chains]]
*[[Fused hard sphere chains]]
*[[Hard ellipsoids]]
*[[Hard spherocylinders]]
*[[Hard core Yukawa]]
 
==Piecewise continuous models==
*[[Square well]]
*[[Square shoulder]]
*[[Square shoulder + square well]]
*[[Ramp model]]
 
=='Soft' models==
*[[Gaussian overlap model]]
*[[Gay-Berne model]]
*[[Kihara potential]]
*[[Lennard-Jones model]]
*[[9-3 Lennard-Jones potential]]
*[[United-atom model]]
*[[Intermolecular Interactions]]
*[[Flexible molecules|Flexible molecules (intramolecular interactions)]]
*[[Confined systems]]
 
=='Charged' models==
*[[Restricted primitive model]]
*[[Charged hard dumbbells]]
 
== Metals ==
*[[Sutton-Chen]]
*[[Embedded atom model]]
*[[Finnis-Sinclair]]
*[[Gupta potential]]
[[category:models]]
[[category:Computer simulation techniques]]
[[category:Computer simulation techniques]]

Latest revision as of 10:50, 27 June 2011

Idealised models usually consist of a simple intermolecular pair potential, whose purpose is often to study underlying physical phenomena, such as generalised phase diagrams and the study of phase transitions. It is entirely possible that a number of the models bear little or no resemblance to real molecular fluids.

Realistic models are usually variants of idealised models, parametrised to study a specific atomic or molecular system with a certain degree of realism. These models are usually designed to reproduce a subset of experimental physical properties, thus a certain model may be more suitable to a particular study, whist being wholly inadequate in the study of a distinct question.

Force fields consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, over a range of thermodynamic conditions.

Interesting reading[edit]