Abstract
Molecular simulation is an exceptionally useful method for predicting self-assembled structures in various macromolecular systems, enlightening the origins of many interesting molecular events such as protein folding, polymer micellization, and ordering of molten block copolymer. The length scales of those events ranges widely from sub-nanometer scale to micron-scale or to even larger, which is the main obstacle to simulate all the events in an ab initio principle. In order to detour this major obstacle in the molecular simulation approach, a molecular model can be rebuilt by sacrificing some unimportant molecular details, based on two different perspectives with respect to the resolution of model. These two perspectives are generally referred to as "atomistic" and "mesoscopic". This paper reviews various simulation methods for macromolecular self-assembly in both atomistic and mesoscopic perspectives.
Original language | English |
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Pages (from-to) | 453-463 |
Number of pages | 11 |
Journal | Polymer (Korea) |
Volume | 30 |
Issue number | 6 |
Publication status | Published - 2006 Nov |
Externally published | Yes |
Keywords
- Atomistic model
- Field theory
- Mesoscopic model
- Molecular simulation
- Self-assembly
ASJC Scopus subject areas
- Chemical Engineering(all)
- Polymers and Plastics
- Materials Chemistry