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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 70, 1990 - Issue 3
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Original Articles

Monte Carlo simulations of liquid n-butane

N.G. Almarza Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040, Madrid, Spain
,
E. Enciso Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040, Madrid, Spain
,
J. Alonso Instituto de Estructura de la Materia, CSIC, Serrano 119, 28006, Madrid, Spain
,
F.J. Bermejo Instituto de Estructura de la Materia, CSIC, Serrano 119, 28006, Madrid, Spain
&
M. Alvarez Instituto de Estructura de la Materia, CSIC, Serrano 119, 28006, Madrid, Spain
Pages 485-504 | Received 04 Aug 1989, Accepted 13 Dec 1989, Published online: 22 Aug 2006

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Sylvie Neyertz. (2007) Tutorial: Molecular Dynamics Simulations of Microstructure and Transport Phenomena in Glassy Polymers. Soft Materials 4:1, pages 15-83.
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YAOQI ZHOU & MARTIN KARPLUS. (1996) Exact results for the effect of bond flexibility on the structure and the collapse transition of isolated square-well trimers. Molecular Physics 89:6, pages 1707-1717.
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CARLOS VEGA & LUISG. MACDOWELL. (1996) Understanding the critical properties of chain molecules. Molecular Physics 88:6, pages 1575-1602.
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R. Memmer, H.-G. Kuball & A. Schönhofer. (1995) Computer simulation of chiral liquid crystal phases. IV. Intermolecular chirality transfer to rotamers in a cholesteric phase. Liquid Crystals 19:6, pages 749-753.
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P. Padilla & C. Vega. (1995) Packing effects on the conformational equilibrium of alkanes. Molecular Physics 84:2, pages 435-450.
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Haruhisa Hayashi, Hideki Tanaka & Koichiro Nakanishi. (1993) A Study of Conformational Equilibria in Chain Molecules. I. Liquid n-Butane. Molecular Simulation 9:6, pages 401-415.
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VenkateshJ. Vasudevan & J. Richard Elliott$suffix/text()$suffix/text(). (1992) Structure and thermodynamics of chain molecular fluid mixtures. Molecular Physics 75:2, pages 443-459.
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Antonio López Rodríguez, Carlos Vega, JuanJ. Freire & Santiago Lago. (1991) Potential parameters of methyl and methylene obtained from second virial coefficients of n-alkanes. Molecular Physics 73:3, pages 691-701.
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M. Alvarez, F.J. Bermejo, W.S. Howells, E. Enciso, N.G. Almarza & M. Garcia-Hernandez. (1990) Pulsed neutron diffraction of liquid n-butane. Molecular Physics 71:4, pages 865-870.
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Articles from other publishers (29)

Hannah E. Mize & G. J. Blanchard. (2013) State-Dependent Rotational Diffusion of Tetracene in n -Alkanes. Evidence for a Dominant Energy Relaxation Pathway . The Journal of Physical Chemistry B 117:50, pages 16260-16265.
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P. Echenique, C. N. Cavasotto & P. García-Risueño. (2011) The canonical equilibrium of constrained molecular models. The European Physical Journal Special Topics 200:1, pages 5-54.
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Daniel Trzesniak, Anna‐Pitschna E. Kunz & Wilfred F. van Gunsteren. (2006) A Comparison of Methods to Compute the Potential of Mean Force. ChemPhysChem 8:1, pages 162-169.
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Pablo Echenique & Iván Calvo. (2006) Explicit factorization of external coordinates in constrained statistical mechanics models. Journal of Computational Chemistry 27:14, pages 1748-1755.
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Pablo Echenique, Iván Calvo & J. L. Alonso. (2006) Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide. Journal of Computational Chemistry 27:14, pages 1733-1747.
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C. Vega, L.G. MacDowell, C. McBride, F.J. Blas, A. Galindo & E. Sanz. (2004) Molecular modeling of flexible molecules. Vapor–liquid and fluid–solid equilibria. Journal of Molecular Liquids 113:1-3, pages 37-51.
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Luis G. MacDowell, Carlos Vega & Eduardo Sanz. (2001) Equation of state of model branched alkanes: Theoretical predictions and configurational bias Monte Carlo simulations. The Journal of Chemical Physics 115:13, pages 6220-6235.
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Sylvie Neyertz & David Brown. (2001) Preparation of bulk melt chain configurations of polycyclic polymers. The Journal of Chemical Physics 115:2, pages 708-717.
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L. G. MacDowell & C. Vega. (1998) Vapor–liquid equilibria of linear and branched alkanes from perturbation theory. The Journal of Chemical Physics 109:13, pages 5681-5690.
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L. G. MacDowell & C. Vega. (1998) The second virial coefficient of hard alkane models. The Journal of Chemical Physics 109:13, pages 5670-5680.
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Albert H. Widmann & Geoffrey R. Davies. (1998) Simulation of the intrinsic viscosity of hyperbranched polymers with varying topology. 1. Dendritic polymers built by sequential addition. Computational and Theoretical Polymer Science 8:1-2, pages 191-199.
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M. Mazars, D. Levesque & J. J. Weis. (1997) Monte Carlo study of a semiflexible liquid crystal model: The smectic phase. The Journal of Chemical Physics 106:14, pages 6107-6115.
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P. Padilla & C. Vega. (1997) Adsorption isotherm for flexible molecules in random porous media. Can we regard the system as a binary mixture?. The Journal of Chemical Physics 106:5, pages 1997-2011.
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Sylvie Neyertz, David Brown & Julian H. R. Clarke. (1996) The local energy approximation and the predictability of chain configurations in polymer melts. The Journal of Chemical Physics 105:5, pages 2076-2088.
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C. Vega, L. G. MacDowell & P. Padilla. (1996) Equation of state for hard n -alkane models: Long chains . The Journal of Chemical Physics 104:2, pages 701-713.
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Sylvie Neyertz & David Brown. (1995) A computer simulation study of the chain configurations in poly(ethylene oxide)-homolog melts. The Journal of Chemical Physics 102:24, pages 9725-9735.
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H. Hayashi, H. Tanaka & K. Nakanishi. (1995) Molecular dynamics of flexible molecules: torsional motions of n-butane and ethylene glycol. Fluid Phase Equilibria 104, pages 421-430.
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David Brown, Julian H. R. Clarke, Motoi Okuda & Takao Yamazaki. (1994) The preparation of polymer melt samples for computer simulation studies. The Journal of Chemical Physics 100:8, pages 6011-6018.
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C. Vega, S. Lago & B. Garzón. (1994) Virial coefficients and equation of state of hard alkane models. The Journal of Chemical Physics 100:3, pages 2182-2190.
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Barry J. Hardy & Richard W. Pastor. (2004) Conformational sampling of hydrocarbon and lipid chains in an orienting potential. Journal of Computational Chemistry 15:2, pages 208-226.
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David Brown, Julian H. R. Clarke, Motoi Okuda & Takao Yamazaki. (1994) A molecular dynamics study of chain configurations in n -alkane-like liquids . The Journal of Chemical Physics 100:2, pages 1684-1692.
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E. Leontidis, J. J. de Pablo, M. Laso & U. W. Suter. 1994. Atomistic Modeling of Physical Properties. Atomistic Modeling of Physical Properties 283 318 .
Venkatesh J. Vasudevan & J.Richard ElliottJr.Jr.. (1993) Intramolecular variations in chain molecular fluid structure. Fluid Phase Equilibria 83, pages 33-41.
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D. J. Tildesley. 1993. Computer Simulation in Chemical Physics. Computer Simulation in Chemical Physics 1 22 .
Noé G. Almarza. 1993. Complex Fluids. Complex Fluids 177 186 .
N. G. Almarza, E. Enciso & F. J. Bermejo. (1992) Monte Carlo simulation of liquid n -alkanes. I. Intramolecular structure and thermodynamics . The Journal of Chemical Physics 96:6, pages 4625-4632.
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Dominique Levesque & Jean Jacques Weis. 1995. The Monte Carlo Method in Condensed Matter Physics. The Monte Carlo Method in Condensed Matter Physics 121 204 .
J. Baschnagel, K. Binder, W. Paul, M. Laso, U. W. Suter, I. Batoulis, W. Jilge & T. Bürger. (1991) On the construction of coarse-grained models for linear flexible polymer chains: Distribution functions for groups of consecutive monomers. The Journal of Chemical Physics 95:8, pages 6014-6025.
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J. P. Ryckaert. 1991. Computer Simulation in Materials Science. Computer Simulation in Materials Science 43 66 .

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