(for reprints of articles not available on-line, send a request to rutledge AT mit DOT edu)

2009
P. Yi, G.C. Rutledge, "Molecular simulation of crystal nucleation in n-octane melts", J. Chem. Phys. 2009, 131, 134902. Abstract and full text, courtesy of American Institute of Physics L. Chen, L. Bromberg, H. Schreuder-Gibson, J. Walker, T.A. Hatton, G.C. Rutledge, "Chemical Protection Fabrics vis Surface Oximation of Electrospun Polyacrylonitrile Fiber Mats", J. Mater. Chem 2009, 19, 2432-2438. Abstract and full text, courtesy of RSC Publishing C.L. Pai, M.C. Boyce, G.C. Rutledge, "On the Morphology of Porous and Wrinkled Fibers of Polystyrene Electrospun from Dimethylformamide", Macromolecules 2009, 42,(6), 2102-2114. Abstract and full text, courtesy of American Chemical Society K. Krogman, J.L. Lowery, N. Zacharia, G.C. Rutledge, P.T. Hammond, "Spraying Asymmetry into Functional Membranes Layer-by-Layer", Nature Materials 2009, 8, 512-518 (19 April 2009). Abstract and full text, courtesy of Nature Publishing Group L. Wang, C.L. Pai, M.C. Boyce, G.C. Rutledge, "Wrinkled Surface Topographies of Electrospun Polymer Fibers", Appl. Phys. Lett. 2009, 94, 151916. Abstract and full text, courtesy of American Institute of Physics E.C. Allen, G.C. Rutledge, "Coarse-Grained, Density Dependent Implicit Solvent Model Reliably Reproduces Behavior of a Model Surfactant System", J. Chem. Phys 2009, 130, 204903 (highlighted in June 8, 2009 issue of Virtual Journal of Nanoscale Science & Technology). Abstract and full text, courtesy of American Institute of Physics S. Buell, K.J. Van Vliet, G.C. Rutledge, "Mechanical Properties of Glassy Polymer Nanofibers by Molecular Dynamics", Macromolecules 2009, 42, 4887-4895. Abstract and full text, courtesy of American Chemical Society Minglin Ma, Kirill Titievsky, Edwin L. Thomas and Gregory C. Rutledge, "Continuous Concentric Lamellar Block Copolymer Nanofibers with Long Range Order", Nano Lett. 2009, 9(4), 1678-1683. Abstract and full text, courtesy of American Chemical Society
2008
F.E. Bernardin, G.C. Rutledge, "Estimation of Macromolecular Configurational Properties from Atomistic Simulations of Oligomers under Nonequilibrium Conditions", Macromolecular Theory and Simulations 2008, 17(1), 23-31. Abstract and full text, courtesy of Wiley InterScience M.A. Mazo, L. I. Manevitch, E.B. Gusarova, M.Y. Shamaev, A.A. Berlin, N.K. Balabaev, G.C. Rutledge, "Molecular Dynamics Simulation of Thermomechanical Properties of Montmorillonite Crystal. I. Isolated Clay Nanoplate", J. Phys. Chem. B. 2008, 112, 2964-2969. Abstract and full text, courtesy of American Chemical Society M.A. Mazo, L. I. Manevitch, E.B. Gusarova, M.Y. Shamaev, A.A. Berlin, N.K. Balabaev, G.C. Rutledge, "Molecular Dynamics Simulation of Thermomechanical Properties of Montmorillonite Crystal. 3. Montmorillonite Crystals with PEO Oligomer Intercalates", J. Phys. Chem. B. 2008, 112, 3597-3604. Abstract and full text, courtesy of American Chemical Society K. Titievsky, G.C. Rutledge, "Mixtures of interacting particles with well-defined composition field coupling c parameters", J. Chem Phys. 2008, 128, 124902. Abstract and full text, courtesy of American Institute of Physics L. Chen, L. Bromberg, T.A. Hatton, G.C. Rutledge, "Electrospun cellulose acetate fibers containing chlorhexidine as a bactericide", Polymer 2008, 49, 1266-1275. Abstract and full text, courtesy of ScienceDirect E.C. Allen, G.C. Rutledge, "A Novel Algorithm for Creating Coarse-Grained, Density-Dependent Implicit Solvent Models", J. Chem. Phys. 2008, 128, 154115. Abstract and full text, courtesy of American Institute of Physics V. Kuppa, P.J. In't Veld, G.C. Rutledge, "Erratum: Monte Carlo Simulation of Interlamellar Isotactic Polypropylene", Macromolecules 2008, 41(5), 1896. Abstract and full text, courtesy of American Chemical Society M. Ma, R.M Hill, G.C. Rutledge, "A Review of Recent Results on Superhydrophobic Materials Based on Micro- and Nanofibers", J. Adhesion. Sci. Technol. 2008, 22, 1799-1817. Abstract and full text, courtesy of IngentaConnect J.A. Lee, K.C. Krogman, M. Ma, P.T. Hammond, R.M. Hill, G.C. Rutledge, "Highly Reactive Multilayer Assembled TiO2 Coating on Electrospun Polymer Nanofibers", Adv. Mater. 2008 (in press). E.C. Allen, G.C. Rutledge, "Evaluating the Transferability of Coarse-Grained, Density-Dependent Implicit Solvent Models to Mixtures and Chains", J. Chem. Phys. 2008, 130, 034904. Abstract and full text, courtesy of Americal Institute of Physics
2007
G.C. Rutledge, S.V. Fridrikh, "Formation of Fibers by Electrospinning", Adv. Drug Deliv. Rev. 2007, 59 (14), 1384-1391. Abstract and full text, courtesy of ScienceDirect H. Singh, M. Wang, G.C. Rutledge, T.A. Hatton, "Tuning the Rate Dependent Stiffness of Materials by Exploiting Neel Relaxation of Magnetic Nanoparticles", Adv. Funct. Mater. 2007 (in press). F.E. Bernardin, G.C. Rutledge, "Simulation of Mechanical Properties of Oriented Glassy Polystyrene", Polymer 2007, 48(24), 7211-7220. Abstract and full text, courtesy of ScienceDirect A. Tuteja, W. Choi, M. Ma, S.A. Mazella, J.M. Mabry, G.C. Rutledge, G.H. McKinley, R.E. Cohen, "Designing Superoleophobic Surfaces", Science 318, 7 Dec 2007, 1618-1622. Abstract and full text, courtesy of AAAS M. Hütter, P.J. In't Veld, G.C. Rutledge, "Monte Carlo Simulations of Semicrystalline Polyethylene: Interlamellar Domain and Crystal-Melt Interface", Lecture Notes in Physics, G. Reiter and G. Strobl, eds., Vol. 714, pp457-480, Springer Verlag, 2007. Full text, courtesy of SpringerLink N. Waheed, M.J. Ko, G.C. Rutledge, "Atomistic Simulation of Polymer Crystallization by Molecular Dynamics" Lecture Notes in Physics, G. Reiter and G. Strobl, eds., Vol. 714, pp261-284, Springer Verlag, 2007. Full text, courtesy of SpringerLink J.H. Yu, G.C. Rutledge, "Electrospinning", in Encyclopedia of Polymer Science and Technology, Online Edition, John Wiley & Sons: New Jersey, 2007 (published online). S. Curgul, K. J. Van Vliet, and G. C. Rutledge, "Molecular Dynamics Simulation of Size-Dependent Structural and Thermal Properties of Polymer Nanofibers", Macromolecules 2007, 40, 8483-8489. Abstract and full text, courtesy of American Chemical Society L. Chen, L. Bromberg, T.A. Hatton, G.C. Rutledge, "Catalytic Hydrolysis of p-Nitrophenyl Acetate by Electrospun Polyacrylamideoxime Nanofibers", Polymer 2007, 48, 4675-4682. Abstract and full text, courtesy of ScienceDirect M. Ma, M. Gupta, Z. Li, L. Zhai, K.K. Gleason, R.E. Cohen, M.F. Rubner, G.C. Rutledge, "Decorated electrospun fibers exhibiting superhydrophobicity", Adv. Mater. 2007, 19, 255-259. Abstract and full text, courtesy of Wiley InterScience A. Kalra, D.M. Parks, G.C. Rutledge, "Molecular Simulation of Strain Dependence of Vibrational Frequencies for Montmorillonite Clay and Analysis of Strain Transfer in a Polymer-Clay Nanocomposite", Macromolecules 2007, 40(1), 140-144. Abstract and full text, courtesy of American Chemical Society F.E. Bernardin, G.C. Rutledge, "Monte Carlo Simulation in the Semi-Grand Canonical Ensemble (SGMC) as a 'Thermodynamic' Reverse Monte Carlo (RMC) Technique, with Application to a Polymer Melt", J. Phys.: Cond. Matter 2007, 19, 335221. Abstract and full text, courtesy of Institute of Physics F.E. Bernardin, G.C. Rutledge, "Semi-grand Canonical Monte Carlo (SGMC) Simulations to Interpret Experimental Data on Processed Polymer Melts and Glasses" Macromolecules 2007, 40, 4691-4702. Abstract and full text, courtesy of American Chemical Society V. Kuppa, P.J. In't Veld, G.C. Rutledge, "Monte Carlo Simulation of Interlamellar Isotactic Polypropylene", Macromolecules 2007, 40(14), 5187-5195. Abstract and full text, courtesy of American Chemical Society
2006
M. Hütter, P.J. in't Veld, G.C. Rutledge, "Polyethylene {201} Crystal Surface: Interface Stresses and Thermodynamics" Polymer 2006, 47(15), 5494-5504 . Abstract and full text, courtesy of ScienceDirect J.H. Yu, S.V. Fridrikh, G.C. Rutledge, "The Role of Elasticity in the Formation of Electrospun Fibers" Polymer 2006, 47, 4789-4797. Abstract and full text, courtesy of ScienceDirect F.M. Capaldi, M.C. Boyce, G.C. Rutledge, "The mechanical properties of crystalline cyclopentyl polyhedral oligomeric silsesquioxane", J. Chem. Phys. 2006, 124, 214709. Abstract and full test, courtesy of American Institute of Physics M. Ma, V. Krikorian, J. Yu, E.L. Thomas, G.C. Rutledge, "Electrospun polymer nanofibers with internal periodic structure obtained by microphase separation of cylindrically confined block copolymers", Nano Letters 2006, 6(12), 2969-2972. Abstract and full text, courtesy of American Chemical Society P.J. In't Veld, M. Hütter, G.C. Rutledge, "Temperature-dependent thermal and elastic properties of the interlamellar phase of semicrystalline polyethylene by molecular simulation", Macromolecules 2006, 39, 439-447. Abstract and full text, courtesy of American Chemical Society M. Wang, J.H. Yu, D.L. Kaplan, G.C. Rutledge, "Production of Sub-micron Diameter Silk Fibers under Benign Processing Conditions by Two-fluid Electrospinning", Macromolecules 2006, 39, 1102-1107. Abstract and full text, courtesy of American Chemical Society
2005
A.E. Ismail, G.C. Rutledge, G. Stephanopoulos, "Using Wavelet Transforms for Multiresolution Materials Modeling", Computers. Chem. Eng. 2005, 29(4), 689-700. Abstract and full text, courtesy of ScienceDirect M. Bathe, G.C. Rutledge, A.J. Grodzinsky, B. Tidor, "Osmotic pressure of aqueous chondroitin sulfate solution: A molecular modeling investigation", Biophys. J. 2005, 88, 3870-3887. Abstract and full text, courtesy of Biophysical Society M. Ma, Y. Mao, M. Gupta, K.K. Gleason, G.C. Rutledge, "Superhydrophobic fabrics produced by electrospinning and chemical vapor deposition", Macromolecules 2005, 38(23), 9742-9748. Abstract and full text, courtesy of American Chemical Society A.E. Ismail, G. Stephanopoulos, G.C. Rutledge, "Wavelet-accelerated Monte carlo sampling of polymer chains", J. Polym. Sci. B 2005, 43(8), 897. Abstract and full text, courtesy of Wiley InterScience N. Waheed, M.J. Ko, G.C. Rutledge, "Molecular Simulation of Crystal Growth in Long Alkanes", Polymer 2005, 46, 8689 (special Hoffman issue). Abstract and full text, courtesy of ScienceDirect F.M. Capaldi, G.C. Rutledge, M.C. Boyce, "Structure and Dynamics of Blends of Polyhedral Oligomeric Sisequioxanes and Polyethylene by Atomistic Simulation", Macromolecules 2005, 38(15) 6700. Abstract and full text, courtesy of American Chemical Society N. Waheed, G.C. Rutledge, "Crossoverbehavior in crystal growth rate from n-alkane to polyethylene", J. Polym. Sci. B 2005, 43(18), 2468. Abstract and full text, courtesy of Wiley InterScience M. Wang, A.J. Hsieh, G.C. Rutledge, "Electrospinning of Poly (MMA-co-MAA) Copolymers and Their Layered Silicate Nanocomposites for Improved Thermal Properties", Polymer 2005, 46(10), 3407-3418. Abstract and full text, courtesy of ScienceDirect M. Bathe, G.C. Rutledge, A.J. Grodzinsky, B. Tidor, "A coarse-grained molecular model for glycosaminoglycans: Application to chondroitin sulfate and hyaluronic acid", Biophys. J. 2005, 88, 3870-3887. Abstract and full text, courtesy of The Biophysical Society M. Ma, R.H. Hill, J.L. Lowery, S.V. Fridrikh, G.C. Rutledge, "Electrospun poly(styrene-co-dimethylsiloxane) block copolymer fibers exhibiting microphase separation and superhydrophobicity", Langmuir 2005, 21(12), 5549-5554. Abstract and full text, courtesy of American Chemical Society A.E. Ismail, G. Stephanopoulos, G.C. Rutledge, "Topological coarse-graining of polymer chains using Wavelet-Accelerated Monte Carlo. I. Freely-jointed chains" J. Chem. Phys. 2005, 122, 234901. Abstract and full text, courtesy of American Institute of Physics A.E. Ismail, G. Stephanopoulos, G.C. Rutledge, "Topological coarse-graining of polymer chains using Wavelet-Accelerated Monte Carlo. II. Self-avoiding chains" J. Chem. Phys. 2005, 122, 234902. Abstract and full text, courtesy of American Institute of Physics M. Hütter, G.C. Rutledge, R.C. Armstrong, "Crystal shapes and crystallization in continuum modeling", Phys. Fluids 2005, 17, 014107. Abstract and full text, courtesy of American Institute of Physics
2004
J.H. Yu, S.V. Fridrikh, G.C. Rutledge, "Production of submicron diameter fibers from difficult-to-process materials by two-fluid electrospinning", Adv. Mater. 2004, 16, 1562-1566. Abstract and full text, courtesy of Wiley InterScience M. Wang, H.J. Jin, D. Kaplan, G.C. Rutledge, "Mechanical Properties of Electrospun Silk Fibers", Macromolecules 2004, 37, 6856-6864. Abstract and full text, courtesy of American Chemical Society M. Bathe, A.J. Grodzinsky, B. Tidor, G.C. Rutledge, "Optimal linearized Possion-Boltzmann theory applied to the simulation of flexible polyelectrolytes in solution", J. Chem Phys 2004, 121 (16), 7557-7561. Abstract and full text, courtesy of American Institute of Physics "Field-responsive superparamagnetic composite nanofibers by electrospinning", Polymer, 45(16), 5505-5514 (2004) (with M. Wang, H. Singh, T.A. Hatton). Abstract and full text, courtesy of ScienceDirect "Characterization of polyethylene crystallization from an oriented melt by molecular dynamics simulation", J. Chem. Phys., 121(6), 2823-2832 (2004) (with M.J. Ko, N. Waheed, M.S. Lavine). Abstract and full text, courtesy of American Institute of Physics "Molecular response of a glassy polymer to active deformation", Polymer, 45(4), 1391-1399 (2004) (with F.M. Capaldi, M.C. Boyce). Abstract and full text, courtesy of ScienceDirect "Elastic properties of a single lamella of montmorillonite by molecular dynamics simulation", J. Phys. Chem., B 108(4), 1428-1435 (2004) (with O.L. Manevitch OL). Abstract and full text, courtesy of American Chemical Society "Multiscale micromechanical modeling of polymer/clay nanocomposites and the effective clay particle", Polymer, 45(2), 487-506 (2004) (with N. Sheng, M.C. Boyce, D.M. Parks, J.I. Abes, R.E. Cohen). Abstract and full text, courtesy of ScienceDirect
2003
"Temperature-dependent elasticity of a semi-crystalline interphase composed of freely rotating chains", Macromolecules, 36(19),7358-7365 (2003) (with P.J. in 't Veld). Abstract and full text, courtesy of American Chemical Society "Inverse Monte Carlo procedure for conformation determination of macromolecules", J. Comput. Chem., 24(7), 876-890 (2003) (with M. Bathe). Abstract and full text, courtesy of Wiley Periodicals Inc. "Controlling the fiber diameter during electrospinning", Phys. Rev. Lett., 90(14), art. no. 144502 (2003) (with S.V. Fridrikh, J.H. Yu, M.P.Brenner). Abstract and full text, courtesy of American Physical Society "Molecular dynamics simulation of orientation and crystallization of polyethylene during uniaxial extension", Polymer, 44(5), 1771-1779 (2003) (with M.S. Lavine and N. Waheed). Abstract and full text, courtesy of ScienceDirect "Multiresolution analysis in statistical mechanics. I. Using wavelets to calculate thermodynamic properties", J. Chem. Phys., 118(10), 4414-4423 (2003) (with A.E. Ismail and G. Stephanopoulos). Abstract and full text, courtesy of American Institute of Physics "Multiresolution analysis in statistical mechanics. II. The wavelet transform as a basis for Monte Carlo simulations on lattices", J. Chem. Phys., 118(10), 4424-4431 (2003) (with A.E. Ismail and G. Stephanopoulos). Abstract and full text, courtesy of American Institute of Physics
2002
"Enhanced mobility accompanies the active deformation of a glassy amorphous polymer", Phys. Rev. Lett., 89(17), art. no. 175505 (2002) (with F.M. Capaldi and M.C. Boyce). Abstract and full text, courtesy of American Physical Society "Electrospinning Bombyx mori silk with poly(ethylene oxide)", Biomacromolecules, 3(6), 1233-1239 (2002) (with H.J. Jin, S.V. Fridrikh and D.L. Kaplan). Abstract and full text, courtesy of American Chemical Society "Analysis of experimental data for polystyrene orientation during stress relaxation using semigrand canonical Monte Carlo simulation", Macromolecules, 35(15), 6032-6042 (2002) (with F.L. Colhoun and R.C. Armstrong). Abstract and full text, courtesy of American Chemical Society "Atomistic simulation of the alpha_c relaxation in crystalline polyethylene", Macromolecules, 35(11), 4539-4549, (2002) (with S.W. Mowry). Abstract and full text, courtesy of American Chemical Society "Implications of metastability for the crystal/amorphous interface from molecular simulation", J. Macromol. Sci.-Phys., B41(4-6), 909-922 (2002). "Molecular simulation of crystal growth in n-eicosane", J. Chem. Phys., 116(5), 2301-2309 (2002) (with N. Waheed and M.S. Lavine). Abstract and full text, courtesy of American Institute of Physics "Chemical Shift Tensors for the Aromatic Carbons in Polystyrene", Polymer, 43(2), 609-614 (2002) (with F.L. Colhoun and R.C. Armstrong). Abstract and full text, courtesy of ScienceDirect
2001
"Experimental characterization of electrospinning: the electrically forced jet and instabilities", Polymer, 42(25), 9955 (2001) (with M.Y. Shin, M.M. Hohman and M.P Brenner). Abstract and full text, courtesy of ScienceDirect "Orientation relaxation in sheared polystyrene melts measured by 13C SMAS-DECODER NMR", Macromolecules, 34(19), 6670-6679 (2001) (with F.L. Colhoun and R.C. Armstrong). Abstract and full text, courtesy of American Chemical Society "Electrospinning and electrically forced jets: I. Stability theory", Phys. Fluids, 13, 2201-2220 (2001) (with M.M. Hohman,M.Y. Shin and M.P. Brenner). Abstract and full text, courtesy of American Institute of Physics "Electrospinning and electrically forced jets: II. Applications", Phys. Fluids, 13, 2221 (2001) (with M.M. Hohman,M.Y. Shin and M.P. Brenner). Abstract and full text, courtesy of American Institute of Physics "Electrospinning: A whipping fluid jet generates submicron diameter fibers", Appl. Phys. Lett., 78(8) 1149-1151 (2001) (with M.Y. Shin, M.M. Hohman and M.P. Brenner). Abstract and full text, courtesy of American Institute of Physics "Modeling experimental data in a Monte Carlo simulation", Phys. Rev. E, 63(2), 021111 (2001). Abstract and full text, courtesy of American Physical Society
2000
"Molecular Simulations of the Interlamellar Phase in Polymers: Effect of Chain Tilt", Macromolecules, 33(24), 9136-9145 (2000) (with S. Gautam and S. Balijepalli). Abstract and full text, courtesy of American Chemical Society "Chemical Potential of Aromatic Compounds in Pure n-Alkanes Using Expanded Ensemble Monte Carlo Simulations", J. Phys. Chem. B, 104(15), 3639-3644 (2000) (with A.A. Khare). Abstract and full text, courtesy of American Chemical Society "Conformational statistics of polymer chains in the interphase of semi-crystalline polymers", Comput. Theor. Polym. Sci., 10 (1/2), 103-113 (2000) (with S. Balijepalli). Abstract and full text, courtesy of ScienceDirect
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
1998
"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
1997
"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 (in press) (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
1996
"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
1995
"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
1994
"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
1993
"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
1992
"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
1991
"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
1990
"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).