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Brownian motion with superimposed interaction: cosine potential and molecular dynamics simulation

✍ Scribed by Myron W. Evans; Mauro Ferrario; William T. Coffey

Book ID
103896676
Publisher
Elsevier Science
Year
1981
Weight
361 KB
Volume
20
Category
Article
ISSN
0378-4487

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✦ Synopsis

A molecular dynamics simulation of 108 C2" triatomics is used to evaluate a model of the molecular liquid based on the Evans and Calderwood/Coffey itinerant oscillator concepts.

Several weaknesses of the original models are investigated using PI1 Legendre a.c.f. 's of orientation and the related angular momentum a.c.f. The harmonic binding between cage and encaged molecule is clearly shown to be an oversimplification.

Replacement by a cosine potential gives a better result after a numerical analysis due to Ferrario.

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## Abstract The diffusion coefficient is indispensable to chemical engineering design and research. In practical engineering and research, there is still a great lack of available data. Therefore, methods need to be developed to solve this problem. In this paper, a molecular dynamics simulation met