Výsledky vyhledávání - "Walter G. Rothschild"

Revisit of rotational motion of axial poly-atomics by molecular dynamics simulation and group theory: liquid benzene at 298, 365, 432, 498, 562 K

Autor: Walter G. Rothschild

Publikováno v: Molecular Physics. 110:2269-2273

The paper reports quantitative physical aspects of the overall rotational motion of axially symmetric poly-atomics on the example of liquid benzene at five temperatures between 298 and 562 K on the basis of the group-theoretical approach proposed by

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b79b302a34054624f412065282bf7532
https://doi.org/10.1080/00268976.2012.674570

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On complex formation in equimolar chloroform–benzene solution: A revisit by molecular dynamics simulation and orientational correlation states superposition

Autor: Walter G. Rothschild

Publikováno v: Journal of Molecular Liquids. 150:68-72

We present molecular dynamics simulations of the seventeen-atom system of chloroform equimolar in benzene on the basis of a previously proven Fortran code, Lennard–Jones potential parameters, fractional atomic charges, and complete molecular struct

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::872592c314d9034fff257f60c15393a3
https://doi.org/10.1016/j.molliq.2009.10.001

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Time evolution of average rotation axis directions and mean rotation angles of pressurized liquid methyl iodide by molecular dynamics simulation

Autor: Walter G. Rothschild

Publikováno v: Molecular Physics. 105:3165-3175

The rotational motion of liquid methyl iodide has been modelled by molecular dynamics simulations under input parameters optimized from literature values to yield the experimental enthalpy of vaporization and permanent dipole moment of the molecule.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::de48959b5066e6eeb561a9a26428747c
https://doi.org/10.1080/00268970701790959

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Solvation by benzene: molecular dynamics simulation of orientational motion, translational diffusion, and site–site radial distributions of the solutes di- and trichloromethane (chloroform)

Autor: Walter G. Rothschild

Publikováno v: Molecular Physics. 105:1003-1011

By a standard, proven molecular dynamics procedure we generated individual equilibrium systems of dichloromethane and trichloromethane (chloroform) in benzene, each at equimolar concentration, as well as those of the neat components. We analysed the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d77723e05abc8a465913ff546df6b1a3
https://doi.org/10.1080/00268970701261431

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Enhanced near-neighbour aggregation of dichloro- and trichloromethane in liquid methane solution from molecular dynamics simulation of radial site–site distribution functions: a simple predictor of solute–solvent compatibility

Autor: Walter G. Rothschild

Publikováno v: Molecular Physics. 104:3129-3136

Molecular dynamics simulations have been performed for a range of equi-site and site–site radial distribution functions for the five-atom halomethane species dichloro-, trichloro-, and tetrachloromethane dissolved in the low-molecular weight hydroc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::789af89154eac06470a8f4896d8b9b76
https://doi.org/10.1080/00268970601014336

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Cross-orientational motion in liquid dichloromethane and trichloromethane (chloroform) by molecular dynamics simulation

Autor: Walter G. Rothschild

Publikováno v: Molecular Physics. 104:1421-1427

Using molecular dynamics the l = 1 orientational auto- and cross-correlation functions of one of the C–H bond directions of neat dichloromethane at 273 K and that of chloroform between 301 and 438 K in its neat state and in solution with tetrachlor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::744fbdaa40386bf577dda860b21e91fb
https://doi.org/10.1080/00268970500493359

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Single-processor PC-based molecular dynamics simulations of the orientational motion of liquids: Chloroform at 298 and 220 K

Autor: Walter G. Rothschild

Publikováno v: Journal of Molecular Liquids. :33-40

Molecular Dynamics Simulations of liquid chloroform have been performed using commercially available single-processor personal computers to calculate the Raman orientational correlation function of the CH bond vector at 298 and 220 K. Comparison w

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9a677d5d6dc1175244d4808a5c669dcf
https://doi.org/10.1016/s0167-7322(02)00126-5

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Molecular dynamics simulations of the orientational motion of liquid chloroform at 298 K and 220K

Autor: Walter G. Rothschild

Publikováno v: Molecular Physics. 100:3873-3878

Molecular dynamics simulations of liquid chloroform at 298 K and 220 K, using established optimized potential parameters and run on single-processor workstations, are employed to compute the first- and second-order Legendre polynomial, single-molecul

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ac977b6f9dce3f8020000fb4defc9d40
https://doi.org/10.1080/00268970210157895

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Dynamical analysis of low-frequency depolarized Raman spectra of a neat monodisperse hyperbranched polymer between 333 and 123 K: Poly(propylene imine) DAB-dendr-(CN)64

Autor: R. Cavagnat, Gérard Vergoten, Philippe Lagant, Walter G. Rothschild, Michel Perrot

Publikováno v: Journal of Molecular Liquids. :97-102

VH-polarized Raman spectra of the title system between 4 – 250 cm−1 and at 333, 300, 273, 243, 173, 150, and 123 K show varying dynamical aspects depending on temperature and frequency range. At 123 K and between 10 – 50 cm−1 the system shows

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ec38dc96f17fc12c6dc82fd3d4e23324
https://doi.org/10.1016/s0167-7322(01)00313-0

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Dynamics and glass transition of a starburst polymer from its low-wavenumber Raman spectrum: neat poly(propylene imine) DAB-dendr-(CN)64

Autor: Michel Perrot, R. Cavagnat, Walter G. Rothschild

Publikováno v: Journal of Raman Spectroscopy. 32:1021-1025

We obtained experimental correlation times, in the range 11–27 ps and at temperatures between 333 and 123 K, from the low-wavenumber VH-Raman spectra of starburst polymer poly(propylene imine) DAB-dendr-(CN)64 in its neat state which, we propose, q

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3c1e730ffbe75c61528ca832c5713f68
https://doi.org/10.1002/jrs.790

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