Models: Difference between revisions

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*[[Hard rods]]
'''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.
*[[Hard sphere]]
*[[Idealised models| List of idealised models]]
*[[Hard ellipsoids]]
'''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.
*[[Hard hexagons]]
*[[Realistic models | List of realistic models]]
*[[Hard spherocylinders]]
'''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.
*[[Hard core Yukawa]]
*[[Force fields | List of force-fields]]
*[[Square well]]
==Interesting reading==
*[[Square shoulder]]
*[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)]
*[[Square shoulder + square well]]
[[category:Computer simulation techniques]]
*[[Ramp]]
*[[Gaussian overlap]]
*[[Gay-Berne]]
*[[Lennard-Jones]]
*[[Intermolecular Interactions]]
*[[Flexible Molecules|Flexible Molecules (Intramolecular Interactions)]]
*[[Polyamorphic systems]]
*[[Confined systems]]

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]