Title: | Agent based modelling for the 2D molecular self-organization of realistic molecules |
---|
Authors: | Fortuna, Sara (Author) Troisi, Alessandro (Author) |
---|
Files: | This document has no files. This document may have a phisical copy in the library of the organization, check the status via COBISS.  |
---|
Language: | English |
---|
Work type: | Not categorized (r6) |
---|
Tipology: | 1.01 - Original Scientific Article |
---|
Organization: | UNG - University of Nova Gorica |
---|
Abstract: | We extend our previously developed agent-based (AB) algorithm to the study of the self-assembly of a fully atomistic model of experimental interest. We study the 2D self-assembly of a rigid organic molecule (1,4-benzene-dicarboxylic acid or TPA), comparing the AB results with Monte Carlo (MC) and MC simulated annealing, a technique traditionally used to solve the global minimization problem. The AB algorithm gives a lower energy configuration in the same simulation time than both of the MC simulation techniques. We also show how the AB algorithm can be used as a part of the protocol to calculate the phase diagram with less computational effort than standard techniques. |
---|
Keywords: | self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram |
---|
Year of publishing: | 2010 |
---|
Number of pages: | 10151-10159 |
---|
Numbering: | 31, 114 |
---|
COBISS_ID: | 4531451  |
---|
URN: | URN:SI:UNG:REP:QTO3EPCR |
---|
DOI: | 10.1021/jp103950m  |
---|
Views: | 3967 |
---|
Downloads: | 0 |
---|
Metadata: |  |
---|
Categories: | Document is not linked to any category. |
---|
:
|
|
---|
| | | Average score: | (0 votes) |
---|
Your score: | Voting is allowed only for logged in users. |
---|
Hover the mouse pointer over a document title to show the abstract or click
on the title to get all document metadata. |