ISSN:
1435-1536
Keywords:
Monte Carlo method
;
oriented branched chain
;
order parameter
;
molecular shape
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Abstract The conformational behaviour of phosphonic acid dialkyl ester (PAE) molecules in a uniaxial hydrophobic environment was studied using the Monte Carlo method with the well-known Metropolis algorithm. The influence of the surrounding molecules on ordering processes of the intrinsic PAE molecules was taken into account by a molecular field. The intramolecular energy was calculated using 6–12 atom-atom and torsion potential functions. Conformations were analysed using torsion angle distributions, segment and bond order parameters. The order parameters of the C-H bonds are compared with experimental results of2H NMR. Further a general method of determining the effective shape of a molecule is presented. The shape is defined by probability distribution for finding atomic coordinates within volume elements during a Monte Carlo run. Thus the asymmetry of a molecule can be visualized. PAE molecules studied show a positive asymmetry in all cases.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01410997
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