Publications: 1990-1999

“Asymmetric growth in micelles containing oil”, J. Chem. Phys., 110(19), 9673-9680 (1999) (with P.H. Nelson and T.A. Hatton).
Abstract and full text, courtesy of American Institute of Physics

“Molecular structure and orientation in processed polymers. 2: Application to aromatic polyester fibers”, Polymer, 40(16), 4647-4658 (1999) (with D.C. Oda).
Abstract and full text, courtesy of ScienceDirect

“Molecular structure and orientation in processed polymers. 1: Analysis of X-ray scattering data”, Polymer, 40(16), 4635-4646 (1999) (with D.C. Oda).
Abstract and full text, courtesy of ScienceDirect

“Chemical potential of model benzene fluids”, J. Chem. Phys., 110(6), 3063-3069 (1999) (with A.A. Khare).
Abstract and full text, courtesy of American Institute of Physics

“Molecular simulation of the inter-crystalline phase of chain molecules”, J. Chem. Phys., 109(16), 6523-6526 (1998) (with S. Balijepalli).
Abstract and full text, courtesy of American Institute of Physics

“Simulation study of semi-crystalline polymer interphases”, Macromol. Chem. Macromol. Symp., 133, 71-99 (1998) (with S. Balijepalli).

“A comparison of quasi-harmonic lattice dynamics and Monte Carlo simulation of polymeric crystals using orthorhombic polyethylene”, J. Chem. Phys. 108, 10274-10280 (1998), (with D.J. Lacks, R. Martonak and K. Binder).
Abstract and full text, courtesy of American Institute of Physics

“Conformations of (AB)n Star Copolymers in Dilute Solution”, Comput. Theor. Polym. Sci. 8 (1/2), 31-38 (1998), (with P.H. Nelson and T.A. Hatton).
Abstract and full text, courtesy of ScienceDirect

“Monte Carlo Simulation of a Liquid Crystal Copolymer in the Solid State”, J. Polym. Sci.-Phys. 36, 727-741 (1998) (with S.H. Foulger).
Abstract and full text, courtesy of Wiley InterScience

“On the size and shape of self-assembled micelles”, J. Chem. Phys., 107 (24), 10777-10781 (1997) (with P.H. Nelson and T.A. Hatton).
Abstract and full text, courtesy of American Institute of Physics

“Molecular Orientation in Poly(4-oxybenzoate-co-1,4-phenylene isophthalate) by Slow-Magic-Angle-Spinning DECODER NMR”, Macromolecules, 30 (24), 7546-7553 (1997), (with M.-Y. Liao).
Abstract and full text, courtesy of American Chemical Society

“General reptation and scaling of 2D athermal polymers on close-packed lattices”, J. Chem. Phys., 107 (4), 1269-1278 (1997), (with P.H. Nelson and T.A. Hatton).
Abstract and full text, courtesy of American Institute of Physics

“Material Behavior of Poly(vinylidene fluoride) Deduced from Molecular Modeling”, Fluoropolymers: Synthesis and Properties, G.G. Hougham, T. Davidson, P. Cassidy, Eds., Plenum Press: New York (with J.D. Carbeck).

“Thermomechanical Properties of the Crystal Phase of Poly(ethylene terephthalate) from Molecular Modeling”, Macromolecules, 30 (9), 2785-2791, (1997).
Abstract and full text, courtesy of American Chemical Society

“Polymeric Materials”, J. Computer-Aided Materials Design, 3, 49-55, (1996), (with U.W. Suter).
Abstract and full text, courtesy of SpringerLink

“A Method for Studying Conformational Relaxations by Molecular Simulation: Conformational Defects in alpha-Phase Poly(vinylidene fluoride)”,Macromolecules, 29 (15), 5190-5199, (1996), (with J.D. Carbeck).
Abstract and full text, courtesy of American Chemical Society

“Simulation of Structure and Properties of the Polyethylene Crystal Surface”, J. Phys. Chem., 100(25), 10689-10695, (1996), (with J.L. Wilhelmi).
Abstract and full text, courtesy of American Chemical Society

“Temperature-Dependent Elastic, Piezoelectric and Pyroelectric Properties of beta-Poly(vinylidene fluoride) from Molecular Modeling”,Polymer, 37 (22), 5089-5097, (1996), (with J.D. Carbeck).
Abstract and full text, courtesy of American Chemical Society

“Molecular Basis for the Anisotropic Transverse Thermal Expansion of Syndiotactic Polypropylene”, Macromolecules, 28 (17), 5789-5792, (1995), (with D.J. Lacks).
Abstract and full text, courtesy of American Chemical Society

“A Monte Carlo Simulation of the High Temperature Phases of Poly(p-hydroxybenzoic acid)”, Macromolecules, 28 (21), 7075-7084, (1995), (with S.H. Foulger).
Abstract and full text, courtesy of American Chemical Society

“A Model of Crystal Polarization in beta-Phase Poly(vinylidene fluoride)”, J. Chem. Phys., 103(23), 10347-10355 (1995), (with J.D. Carbeck and D.J. Lacks).
Abstract and full text, courtesy of American Institute of Physics

“Temperature Dependence of Structural and Mechanical Properties of Isotactic Polypropylene”, Macromolecules, 28 (4), 1115-1120, (1995), (with D.J. Lacks).
Abstract and full text, courtesy of American Chemical Society

“Studies of Aramid Fibers by AFM and Molecular Simulation”, Atomic Force Microscopy/Scanning Force Microscopy, S.H. Cohen, Ed., Plenum Press: New York, 251-263 (1994), (with D. Snetivy and G.J. Vancso).

“Thermal Expansion and Temperature Dependence of Elastic Moduli of Aromatic Polyamides”, Macromolecules, 27(24), 7197-7204, (1994), (with D.J. Lacks).
Abstract and full text, courtesy of American Chemical Society

“Implications of the Volume Dependent Convergence of Anharmonic Free Energy Methods”, J. Chem. Phys., 101 (11), 9961-9965, (1994), (with D.J. Lacks).
Abstract, courtesy of American Institute of Physics

“Mechanisms for Axial Thermal Contraction in Polymer Crystals: Polyethylene vs. Isotactic Polypropylene”, Chem. Eng. Sci., 49 (17), 2881-2888, (1994), (with D.J. Lacks).
Abstract, courtesy of ScienceDirect

“Simulation of the Temperature Dependance of Mechanical Properties of Polyethylene Crystals”, J. Phys. Chem., 98, 1222-1231, (1994), (with D.J. Lacks).
Abstract, courtesy of American Chemical Society

“Spinning and characterization of fibers from poly(2,6-dichloro-p-phenylene terephthalamide): a study of constitutional isomerism and solid state arrangements by comparison between simulation and experiment”, Macromol. Chem. Phys., 195, 475-510, (1994), (with B.H. Glomm, F. Kuchenmeister, P. Neuenschwander and U.W. Suter).
Abstract, courtesy of Wiley InterScience

“A Novel Forcefield for Simulation of Polarizable Species and its Application to Fluorocarbons”, J. Computer-Aided Materials Design, 1, 97-110, (1993), (with J.D. Carbeck).
Abstract, courtesy of SpringerLink

“Semiempirical Molecular Orbital Estimation of the Relative Stability of Bianthryls Produced by Anthracene Pyrolysis”, Combustion and Flame, 94, 233-243, (1993), (with J.A. Mulholland, J. Mukherjee, M.J. Wornat, and A.F. Sarofim).
Abstract, courtesy of ScienceDirect

“Semiempirical Molecular Orbital Estimation of the Relative Stability of PCB Isomers Produced by o-Dichlorobenzene Pyrolysis”, J. Phys. Chem., 97, 6890-6896 (1993), (with J.A. Mulholland and A.F. Sarofim).
Abstract, courtesy of American Chemical Society

“Segmental Orientation in Aromatic Polyesters by Solid State Nuclear Magnetic Resonance and Modeling”, J. Polym. Sci.-Phys., 31, 513-525, (1993), (with I.M. Ward).
Abstract, courtesy of Wiley InterScience

“Atomic Force Microscopy of Polymer Crystals. 6. Molecular Imaging and Study of Polymorphism in Poly(p-phenylene terephthalamide) Fibers”, Macromolecules, 25 (25), 7037-7042, (1992) (with D. Snetivy and G.J. Vancso).
Abstract, courtesy of American Chemical Society

“Rotational Isomeric State Approach to the Single Chain Behavior of Aromatic Polyesters”, Macromolecules, 25 (15), 3984-3995 (1992).
Abstract, courtesy of American Chemical Society

“Helix Jump Mechanisms in Crystalline Isotactic Polypropylene”, Macromolecules, 25, 1546-1553, (1992), (with U.W. Suter).
Abstract, courtesy of American Chemical Society

“Crystal Structure of Fibers from a Novel Rigid-Rod Aromatic Polyamide Containing a Pyrimidine Moiety,” Makromol. Chem., 192, 2993-3004,(1991), (with A.G. Oertli).
Abstract, courtesy of Wiley InterScience

“Calculation of Mechanical Properties of Poly (p-phenylene terephthalamide) by Atomistic Modelling,” Polymer, 32(12), 2179-89, (1991), (with U.W.Suter).
Abstract, courtesy of ScienceDirect

“Analysis of Structure and Polymorphism in Poly(p-phenylene terephthalamide) through Correlation of Simulation and Experiment”, Macromolecules, 24(8), 1934-1943, (1991), (with C.D. Papaspyrides and U.W. Suter).
Abstract, courtesy of American Chemical Society

“Detailed Atomistic Simulation of Oriented Pseudocrystalline Polymers and Application to a Stiff Chain Aramid,” Macromolecules, 24(8), 1921-1933,(1991), (with U.W. Suter).
Abstract, courtesy of American Chemical Society

“Simulation and Evaluation of Polymorphism in the Solid State of a Rigid Rod Aramid”, Liquid Crystal Polymers, R.A. Weiss and C. K. Ober, Eds., ACS Symposium Series 435, 279-292 (1990), (with C.D. Papaspyridis and U.W. Suter).