1932

Abstract

The relation between atomistic chemical structure, molecular architecture, molecular weight, and material properties is of basic concern in modern soft material science and includes standard properties of bulk materials and surface and interface aspects, as well as the relation between structure and function in nanoscopic objects and molecular assemblies of both synthetic and biological origin. This all implies a thorough understanding on many length and correspondingly time scales, ranging from (sub)atomistic to macroscopic. Presently, computer simulations play an increasingly important, if not central, role. Some problems do not require specific atomistic details, whereas others require them only locally. However, in many cases this strict separation is not sufficient for a comprehensive understanding of systems, and flexible simulation schemes are required that link the different levels of resolution. We here give a general view of the problem regarding soft matter and discuss some specific examples of linked simulation techniques at different resolution levels. We then discuss a recently developed flexible simulation scheme, the AdResS method, which allows one to adaptively change the resolution in certain regions of space on demand.

Loading

Article metrics loading...

/content/journals/10.1146/annurev.physchem.59.032607.093707
2008-05-05
2024-06-13
Loading full text...

Full text loading...

/content/journals/10.1146/annurev.physchem.59.032607.093707
Loading
/content/journals/10.1146/annurev.physchem.59.032607.093707
Loading

Data & Media loading...

  • Article Type: Review Article
This is a required field
Please enter a valid email address
Approval was a Success
Invalid data
An Error Occurred
Approval was partially successful, following selected items could not be processed due to error