Publications

1995

Research Articles

[23]

C.J. Mundy, J.I. Siepmann, and M.L. Klein, "Decane under shear: A molecular dynamics study using reversible NVT-SLLOD and NPT-SLLOD algorithms," J. Chem. Phys. 103, 10192-10200 (1995).

Article23
[22]

S. Balasubramanian, M.L. Klein, and J.I. Siepmann, "Monte Carlo investigations of hexadecane films on a metal substrate," J. Chem. Phys103, 3184-3195 (1995).

Article22
[21]

C.J. Mundy, J.I. Siepmann, and M.L. Klein, "Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm," J. Chem. Phys. 102, 3376-3380 (1995).

Magnetic field dependence of Ms , at 5 K for the rf target and a 1-mm-thick film deposited on a polished Si (111) substrate at Ts=204 °C.
[20]

B. Smit, S. Karaborni, and J.I. Siepmann, "Computer simulation of vapor-liquid phase equilibria of n-alkanes," J. Chem. Phys. 102, 2126-2140 (1995); 'Erratum', 109, 352 (1998).

Schematic sketch of Toxvaerd’s model.
[19]

J.I. Siepmann and M. Sprik, "Influence of surface topology and electrostatic potential on water/electrode systems," J. Chem. Phys. 102, 511-524 (1995).

Top view of the final configuration from a simulation of water molecules between a Pt(111) surface and a tetrahedral Pt tip (Vtip=0 V).

Reviews and Conference Proceedings

[R7]

J.I. Siepmann, "Monte Carlo calculations for the mechanical relaxation of a self-assembled monolayer and for the structures of alkane/metal interfaces," Tribology Lett. 1, 191-199 (1995).

[R6]

K. Esselink, P.A.J. Hilbers, S. Karaborni, J.I. Siepmann, and B. Smit, "Simulating complex fluids," Molec. Simul. 14, 259-274 (1995).

Typical example of a configuration of surfactants in an oil/water system for 1.5% surfactants.

1994

Research Articles

[18]

S. Karaborni and J.I. Siepmann, "The effects of finite size in molecular dynamics simulations of Langmuir monolayers," Mol. Phys. 83, 345-350 (1994).

Average lattice spacing as a function of area per molecule.
[17]

B. Smit and J.I. Siepmann, "Computer simulations of the energetics and siting of n-alkanes in zeolites," J. Phys. Chem. 98, 8442-8452 (1994).

Distribution of butane (top) and dodecane (bottom) over the various channels of silicalite.
[16]

J.I. Siepmann, S. Karaborni, and M.L. Klein, "Monte Carlo simulation of the liquid-vapor coexistence in a Langmuir monolayer of pentadecanoic acid," J. Phys. Chem. 98, 6675-6678 (1994).

Reduced vapor-liquid coexistences curves for pentadecanoic acid monolayers.
[15]

B. Smit and J.I. Siepmann, "Simulating the adsorption of alkanes in zeolites," Science 264, 1118-1120 (1994).

Reviews and Conference Proceedings

[R5]

J.I. Siepmann, S. Karaborni, B. Smit, and M.L. Klein, "Monte Carlo aimulations of the phase behavior of alkanes and perfluorinated alkanes," AIChE 1994 Spring National Meeting, paper 94c (1994).

[R4]

B. Smit, S. Karaborni, and J.I. Siepmann, "Free energies and phase equilibria of chain molecules," Macromol. Symp. 81, 343-354 (1994).

Monte Carlo moves in the Gibbs ensemble; (a) particle displacement (b) volume change and (c) particle exchange.

1993

Research Articles

[9]

J.I. Siepmann and I.R. McDonald, "Monte Carlo study of the properties of self-assembled monolayers formed by adsorption of CH3(CH2)15SH on the (111) surface of gold," Mol. Phys. 79, 457-473 (1993).

Radial distribution functions for gauche defects (dotted lines) and the intra- molecular contributions (solid lines) to the former.
[8]

J.I. Siepmann and I.R. McDonald, "Monte Carlo simulations of the mechanical relaxation of a self-assembled monolayer," Phys. Rev. Lett. 70, 453-456 (1993).

Density profiles normal to the substrate plane for the individual pseudoatoms (solid lines) and the sum of all groups (dotted line, shifted upwards by 0.1). (a) Uncompressed SAM [8]. (b) SAM under full load.
[14]

J.I. Siepmann, S. Karaborni, and B. Smit, "Simulating the critical properties of complex fluids," Nature 365, 330-332 (1993).

Schematic drawing of the configurational-bias Monte Carlo algorithm.
[13]

J.I. Siepmann and I.R. McDonald, "Domain formation and system-size dependence in simulations of self-assembled monolayers," Langmuir 9, 2351-2355 (1993).

Topology of the final configuration of run N224.
[12]

J.J. de Pablo, M. Laso, J.I. Siepmann, and U.W. Suter, "Continuum-configurational-bias Monte Carlo simulations of long-chain alkanes," Mol. Phys. 80, 55-63 (1993).

Specific volume as a function of temperature at P = 1 bar for simulations of systems comprising chains with 11, 24 and 71 main-chain carbons.
[11]

J.I. Siepmann, S. Karaborni, and B. Smit, "Vapor-liquid equilibria of model alkanes," J. Am. Chem. Soc. 115, 6454-6455 (1993).

Vapor-liquid equilibria of pentane (lower curves) and octane (upper curves).
[10]

J.T. Buontempo, S.A. Rice, S. Karaborni, and J.I. Siepmann, "Differences in the structures of relaxed and unrelaxed Langmuir monolayers of heneicosanol: Dependence of collective molecular tilt on chain conformation", Langmuir 9, 1604-1607 (1993).

Methylene antisymmetric stretch frequency (top) and symmetric stretch frequency (bottom) as a function of surface coverage for p-polarization and s-polarization.

Reviews and Conference Proceedings

[R3]

J.I. Siepmann, "Configurational-Bias Monte Carlo: Background and selected applications" in "Computer Simulations of Biomolecular Systems: Theoretical and Experimental Applications", Computer Simulations of Biomolecular Systems, Vol. 2 Eds. W.F. van Gunsteren, P.K. Weiner and A.J. Wilkinson, ESCOM Science Publishers: Leiden, 1993, pp. 249-264.

[R2]

J.I. Siepmann and I.R. McDonald, "Monte Carlo studies of the microscopic properties of organic thin films" in "Computations for the Nano-Scale", NATO ASI Series, Vol. 240 Eds. P.E. Blöchl, C. Joachim and A.J. Fisher, Springer Netherlands: Dordrecht, 1993, pp. 49-62.

Simulation of a equimolar mixture on gold.
[R1]

J.I. Siepmann, "Monte Carlo studies of the microscopic properties of self-assembled monolayers of alkyl thiols on gold," Tenside Surfactants Deterg. 30, 247-251 (1993).

1992

Research Articles

[7]

J.I. Siepmann and M. Sprik, "Ordering of fractional monolayers of H2O on Ni(110)," Surf. Sci. Lett. 279, L185-L190 (1992).

Configuratjon resulting from a simulation of water molecules on a Ni(ll0) surface.
[6]

J.I. Siepmann and M. Sprik, "Folding of model heteropolymers by configurational-bias Monte Carlo," Chem. Phys. Lett. 199, 220-224 (1992).

Final configurations of two-dimensional polymers consisting of 6 1 Lennard-Jones beads.
[5]

J.I. Siepmann and I.R. McDonald, "Monte Carlo simulations of mixed monolayers," Mol. Phys. 75, 255-259 (1992).

The head group configuration viewed from above.
[4]

J.I. Siepmann, I.R. McDonald, and D. Frenkel, "Finite-size corrections to the chemical potential," J. Phys.: Cond. Matt. 4, 679-691 (1992).

Excess chemical potentials of the Tonks gas as a function of the reciprocal number of particles.
[3]

J.I. Siepmann and D. Frenkel, "Configurational-bias Monte Carlo - A new sampling scheme for flexible chains," Mol. Phys. 75, 59-70 (1992).

Plot of the mean-squared end to end length as a function of CPU time.

1991

Research Articles

[2]

L.J. Alvarez, A. Alavi, and J.I. Siepmann, "A vectorisable algorithm for calculating three-body interactions," Comput. Phys. Commun. 62, 179-186 (1991).

Algorithm for three-body interactions.

1990

Research Articles

[1]

J.I. Siepmann, "A method for the direct calculation of chemical potentials for dense chain systems," Mol. Phys. 70, 1145-1158 (1990).

A plot of the accumulated weighted insertion probability versus the number of trials to generate a Whittington-Chapman system.