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Browsing by Author "Yashonath, S"

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Comparison of positional disorder in the liquid and glassy states of hydrocarbons: dependence of disorder on molecular shape

Chakrabarti, Aparna; Yashonath, S; Rao, C N R (Taylor & Francis Ltd, 1994-02-10)

Carlo simulations of liquid and supercooled liquid states of neohexane, n-hexane, n-pentane, isopentane, neopentane and a model linear molecule are reported. A quantitative measure of the degree of disorder associated with ...
Importance of orientational rearrangement during vitrification of hydrocarbons: dependence on molecular shape

Chakrabarti, Aparna; Yashonath, S; Rao, C N R (American Chemical Society, 1992-08-06)

On the basis of Monte Carlo calculations of 2,2-dimethylpropane (neopentane), n-pentane, and 2,2-dimethylbutane (neohexane) at several temperatures, thermodynamic properties and radial distribution functions as well as ...
Molecular dynamics simulation of clathrates: noble gases in the cages of β-hydroquinonestar, open

Santikary, P; Yashonath, S; Rao, C N R (Elsevier Science BV, 1992-05-08)

Molecular dynamics calculations of Ne and Ar in the cages of β-hydroquinone have been carried out. Radial distribution of the guest atoms, energy distribution functions, mean square displacements and power spectra have ...
Orientational glassy phases of C60 and neopentane. A Monte Carlo studystar, open

Chakrabarti, Aparna; Yashonath, S; Rao, C N R (Elsevier Science BV, 1993-11-19)

Based on an isothermal, isobaric simulation the structure and properties of the plastic crystalline phases of C60 and neopentane have been examined. Instantaneous cooling of the plastic crystalline phases of both C60 and ...
Role Of Molecular-Reorientation In The Vitrification Of Molecular Liquids - A Monte-Carlo Study Of The Liquid And Glassy States Of 2,2-Dimethylbutane

Chakrabarti, Aparna; Yashonath, S; Rao, C N R (Elsevier Science BV, 1993-10-01)

The liquid and the glassy phases of 2,2-dimethylbutane have been investigated by isothermal isobaric ensemble Monte Carlo simulation. Thermodynamic properties and radial distribution functions for both the liquid and the ...
Structure and dynamics of polar liquids: A molecular dynamics investigation of N,N-dimethyl formamide

Yashonath, S; Rao, C N R (Elsevier Science BV, 1991-09-01)

A molecular dynamics study of liquid N,N-dimethyl formamide has been carried out. Orientational correlation functions suggest a stacked antiparallel ordering at short distances (< 5Å) and a perpendicular + configuration ...

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