Models: Difference between revisions
mNo edit summary |
Carl McBride (talk | contribs) m (Removed top 5 section) |
||
| (7 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
*[[Idealised models]] | '''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. | ||
*[[Realistic models]] | *[[Idealised models| List of idealised models]] | ||
*[[Force fields]] | '''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. | ||
[ | *[[Realistic models | List of realistic models]] | ||
'''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. | |||
*[[Force fields | List of force-fields]] | |||
==Interesting reading== | |||
*[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)] | |||
[[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.