Publications 1990 - 1999

1999

Research Articles

Simulating retention

[42] M.G. Martin, J.I. Siepmann, and M.R. Schure, "Simulating retention in gas-liquid chromatography" J. Phys. Chem. B, 103, 11191-11195 (1999) DOI: 10.1021/jp9932822

figure

[41] B. Chen and J.I. Siepmann, "Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom" Theor. Chem. Acc., 103, 87-104 (1999). DOI: 10.1007/s002140050519

renormalization

[40] A.R. Altenberger, J.I. Siepmann, and J.S. Dahler, "A renormalization group calculation of the swelling factor of a non-ideal, randomly-jointed polymer chain" Physica A, 272, 22-47 (1999) DOI:10.1016/S0378-4371(99)00236-8

transferable

[39] B. Chen and J.I. Siepmann, "Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of n-alkanes" J. Phys. Chem. B, 103, 5370-5379 (1999) DOI: 10.1021/jp990822m

Novel Configurational Bias

[38] M.G. Martin and J.I. Siepmann, "Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes" J. Phys. Chem. B, 103, 4508-4517 (1999) DOI: 10.1021/jp984742e

origins

[37] M.G. Martin, N.D. Zhuravlev, B. Chen, P.W. Carr, and J.I. Siepmann, "Origins of the solvent chain-length dependence of Gibbs free energies of transfer" J. Phys. Chem. B, 103, 2977-2980 (1999) DOI: 10.1021/jp984583z

 Reviews and Conference Proceedings

 

[R11] J.I. Siepmann, "Monte Carlo methods for simulating phase equilibria of complex fluids" in "Monte Carlo Methods in Chemical Physics" Advances in Chemical Physics, Vol. 105 Eds. D.M. Ferguson, J.I. Siepmann and D.G. Truhlar, John Wiley & Sons, Inc.: Hoboken, NJ, 1999, pp. 443-460. DOI: 10.1002/9780470141649.ch14

 

[R10] J.I. Siepmann, "An introduction to the Monte Carlo method for particle simulations" in "Monte Carlo Methods in Chemical Physics" Advances in Chemical Physics, Vol. 105, Eds. D.M. Ferguson, J.I. Siepmann and D.G. Truhlar, John Wiley & Sons, Inc.: Hoboken, NJ, 1999, pp. 1-12.

Edited Books

 

[B1] "Monte Carlo Methods in Chemical Physics" Eds. D.M. Ferguson, J.I. Siepmann, and D.G. Truhlar, Adv. Chem. Phys., Vol. 105, John Wiley & Sons, Inc.: Hoboken, NJ, 1999. DOI: 10.1002/9780470141649

 

1998
Research Articles

 

[36] M.G. Martin and J.I. Siepmann, "Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations" Theor. Chem. Acc., 99, 347-350 (1998) DOI: 10.1007/s002140050345

 

[35] T.J.H. Vlugt, M.G. Martin, B. Smit, J.I. Siepmann, and R. Krishna, "Improving the efficiency of the configurational-bias Monte Carlo algorithm" Mol. Phys., 94, 727-733 (1998) DOI: 10.1080/002689798167881

thermodynamic

[34] B. Chen, M.G. Martin, and J.I. Siepmann, "Thermodynamic properties of the Williams, OPLS-AA, and MMFF94 all-atom force fields for normal alkanes" J. Phys. Chem. B, 102, 2578-2586 (1998) DOI: 10.1021/jp9801065

Transferable Potentials

[33] M.G. Martin and J.I. Siepmann, "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes" J. Phys. Chem. B, 102, 2569-2577 (1998) DOI: 10.1021/jp972543+

 

[32] M.G. Martin, B. Chen, and J.I. Siepmann, "A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water" J. Chem. Phys., 108, 3383-3385 (1998) DOI: http://dx.doi.org.ezp3.lib.umn.edu/10.1063/1.475773

intermolecular

[31] S.T. Cui, J.I. Siepmann, H.D. Cochran, and P.T. Cummings, "Intermolecular potentials and vapor-liquid phase equilibria of perfluorinated alkanes" Fluid Phase Equil., 146, 51-61 (1998) DOI: 10.1016/S0378-3812(98)00216-7

 Reviews and Conference Proceedings
 

 

[R9] J.I. Siepmann and I.R. McDonald, "Simulations of self-assembled monolayers of thiols on gold" in "Self-Assembled Monolayers of Thiols", Thin Films, Vol. 24 Eds. R. Powell, M.H. Francombe and A. Ulman, Academic Press: Waltham, MA, 1998, pp. 205-226.


1997
Research Articles

predicting multicomponent

[30] M.G. Martin and J.I. Siepmann, "Predicting multicomponent phase equilibria and free energies of transfer for alkanes by molecular simulation" J. Am. Chem. Soc., 119, 8921-8924 (1997). DOI: 10.1021/ja964218q

 

[29] N.D. Zhuravlev and J.I. Siepmann, "Exploration of the vapor-liquid phase equilibria and critical points of triacontane isomers" Fluid Phase Equil., 134, 55-61 (1997) DOI: 10.1016/S0378-3812(97)00029-0

high resolution

[28] K.A.M. Thakur, R.T. Kean, E. Hall, J. Kolstad, T. Lindgren, M.A. Doscotch, J.I. Siepmann, and E.J. Munson, "High-resolution 13C and 1H solution NMR study of poly(lactide)" Macromolecules, 30, 2422-2428 (1997) DOI: 10.1021/ma9615967

intermolecular

[27] J.I. Siepmann, M.G. Martin, C.J. Mundy, and M.L. Klein, "Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane" Mol. Phys., 90, 687-693 (1997) 

Reviews and Conference Proceedings
 

 

[R8] J.I. Siepmann, "Monte Carlo calculations for vapor-liquid phase equilibria in Langmuir monolayers" in "Amphiphiles at Interfaces", Progress in Colloid & Polymer Science, Vol. 103 Ed. J. Texter, Steinkopff: Dresden, 1997, pp. 280-285.

 

1996
Research Articles

 

[26] C.J. Mundy, S. Balasubramanian, K. Bagchi, M.L. Klein, and J.I. Siepmann, "Equilibrium and non-equilibrium simulation studies of complex fluids at interfaces" Faraday Discuss., 104, 17-36 (1996) DOI: 10.1039/FD9960400017

determination

[25] C.J. Mundy, M.L. Klein, and J.I. Siepmann, "Determination of the pressure-viscosity coefficient of decane by molecular simulation" J. Phys. Chem., 100, 16779-16781 (1996) DOI: 10.1021/jp9619191

simulation studies

[24] S. Balasubramanian, M.L. Klein, and J.I. Siepmann, "Simulation studies of ultrathin films of linear and branched alkanes on a metal substrate" J. Phys. Chem., 100, 11960-11963 (1996) DOI: 10.1021/jp9608887

 

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) DOI:http://dx.doi.org.ezp2.lib.umn.edu/10.1063/1.469922

 

[22] S. Balasubramanian, M.L. Klein, and J.I. Siepmann, "Monte Carlo investigations of hexadecane films on a metal substrate" J. Chem. Phys., 103, 3184-3195 (1995) DOI:http://dx.doi.org.ezp2.lib.umn.edu/10.1063/1.470251

 

[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) DOI:http://dx.doi.org.ezp2.lib.umn.edu/10.1063/1.469211

 

[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) DOI:http://dx.doi.org.ezp2.lib.umn.edu/10.1063/1.469563

 

[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) DOI:http://dx.doi.org.ezp2.lib.umn.edu/10.1063/1.469429


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)

 

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)

 

[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)

 

[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)

 

[15] B. Smit and J.I. Siepmann, "Simulating the adsorption of alkanes in zeolites" Science, 264, 1118-1120 (1994) Stable_URL:http://www.jstor.org.ezp2.lib.umn.edu/stable/2885127

 

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).

 

1993

Research Articles
 

 

[14] J.I. Siepmann, S. Karaborni, and B. Smit, "Simulating the critical properties of complex fluids" Nature, 365, 330-332 (1993) DOI:10.1038/365330a0

 

[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) DOI: 10.1021/la00033a017

 

[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)

 

[11] J.I. Siepmann, S. Karaborni, and B. Smit, "Vapor-liquid equilibria of model alkanes" J. Am. Chem. Soc., 115, 6454-6455 (1993) DOI: 10.1021/ja00067a088

 

[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) DOI: 10.1021/la00030a030

 

[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)

 

[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) DOI:https://doi-org.ezp2.lib.umn.edu/10.1103/PhysRevLett.70.453


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

 

[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) DOI:10.1016/0039-6028(92)90734-N

 

[6] J.I. Siepmann and M. Sprik, "Folding of model heteropolymers by configurational-bias Monte Carlo" Chem. Phys. Lett., 199, 220-224 (1992) DOI: 10.1016/0009-2614(92)80109-O

 

[5] J.I. Siepmann and I.R. McDonald, "Monte Carlo simulations of mixed monolayers" Mol. Phys., 75, 255-259 (1992) DOI:10.1080/00268979200100201

 

[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) DOI:https://doi-org.ezp2.lib.umn.edu/10.1088/0953-8984/4/3/009

 

[3] J.I. Siepmann and D. Frenkel, "Configurational-bias Monte Carlo - A new sampling scheme for flexible chains" Mol. Phys., 75, 59-70 (1992) DOI:10.1080/00268979200100061


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) DOI:10.1016/0010-4655(91)90093-Z


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) DOI:10.1080/00268979000101591