Monte Carlo
CURRENT GROUP MEMBERS USING MONTE CARLO
PREVIOUS COWORKERS ON MONTE CARLO AT THE UNIVERSITY OF AKRON
RECENT PUBLICATIONS USING MONTE CARLO
Subtopics:
Publications, 1994 to date:
- Rane SS, Mattice WL "Interior segment regrowth configurational bias algorithm for the efficient sampling and fast relaxation of coarse-grained polyethylene and polyoxyethylene melts on a high coordination lattice" J Chem Phys 2005, 122, 234913/1-234913/6
- Lin H, Erguney F, Mattice WL "Collapsed chains as models for filler particles in a polymer melt" Polymer 2005, 46, 6154-6162
- Mattice WL, Helfer CA, Rane SS, von Meerwall ED, Farmer BF "Some mechanisms for subtle influences of stereochemical composition on the physical properties of macromolecules" J Polym Sci: Part B: Polym Phys 2005, 43, 1271-1282
- Rane SS, Mattice WL "Structure and internal dynamics of poly(ethylene oxide) catenanes in the melt" Macromolecules 2005, 38, 3708-3712
- Rane SS, Choi P, Mattice WL "Calculation of the pressure using the virtual-volume-variation method as applied to the second nearest neighbor diamond lattice" J Chem Phys 2004, 121, 10674-10679
- Choi P, Mattice WL "Molecular origin of demixing, prior to crystallization, of atactic polypropylene/isotactic polypropylene blends upon cooling from the melt" J Chem Phys 2004, 121, 8647-8651
- Rane SS, Mattice WL, Dhinojwala A "Atomistic simulation of orientation of methyl groups, and surface segregation, in freely standing thin films of atactic poly(ethylene-co-propylene)" J Phys Chem B 2004, 108, 14830-14839
- Rane SS, Mattice WL "Dynamics of the cyclic and linear components in homopolyrotaxane poly(ethylene-oxide) in the melt and in a Theta solvent" Macromolecules 2004, 37, 7056-7060
- Vao-soongnern V, Xu G, Mattice WL "Structure formation in the crystallization and annealing of tetracontane nanoparticles" Macromol Theory Simul 2004, 13, 539-549
- Rane SS, Mattice WL, Pugh C "Modification of statistical threading in two-component pseudorotaxane melts using the amphiphilic approach and variation in the confinement geometry" J Chem Phys 2004, 120, 10299-10306
- Chen D, Mattice WL "A Monte Carlo simulation of coarse-grained poly(silylenemethylene) and poly(dimethylsilylenemethylene) melts" Polymer 2004, 45, 3877-3883
- Xu G, Rane SS, Helfer CA, Mattice WL, Pugh C "Monte Carlo simulation of solvent effects on the threading of poly(ethylene oxide)" Modelling and Simul Mater Sci Eng 2004, 12, S59-S71
- Helfer CA, Xu G, Mattice WL, Pugh C "Monte Carlo simulations investigating the threading of cyclic poly(ethylene oxide) by linear chains in the melt" Macromolecules 2003, 36, 9924-9928
- Xu G; Lin H; Mattice WL "Configuration selection in the simulations of the crystallization of short polyethylene chains in a free-standing thin film" J Chem Phys 2003, 119, 6736-6743.
- Xu G; Mattice WL "Energetic and entropic contributions to the surface energy of a free-standing thin film of n-tetracontane" J Phys Chem B 2002, 106, 12776-12781
- Xu G; Mattice WL "Simulation of the initial development of an inhomogeneous structure upon cooling an elastomeric polypropylene from a homogeneous melt" Polymer 2002, 43, 7007-7015
- Xu G; Mattice WL "Monte Carlo simulation on separation and co-crystallization of a mixture of short polyethylene chains in a thin film" J Chem Phys 2002, 117, 3440-3447
- Xu G; Mattice WL "A method for handling branch points in Monte Carlo simulations" Macromol Theory Simul 2002, 11, 649-654
- Xu G; Vao-soongnern V; Mattice WL "Similarities and differences in the rapid crystallization induced in n-tetracontane by an instantaneous deep quench of the free-standing nanofiber and free-standing thin film" Macromol Theory Simul 2002, 11, 494-500
- Xu G; Clancy TC; Mattice WL; Kumar SK "Increase in the chemical potential of syndiotactic polypropylene upon mixing with atactic or isotactic polypropylene in the melt" Macromolecules 2002, 35, 3309-3311
- Xu G; Mattice WL "Monte Carlo simulation of the crystallization and annealing of a free-standing thin film of n-tetracontane" J Chem Phys 2002, 116, 2277-2283
- Ozisik R; von Meerwal ED; Mattice WL "Comparison of the diffusion coefficents of linear and cyclic alkanes" Polymer 2002, 43, 629-635
- Clancy TC; Jang JH; Dhinojwala A; Mattice WL "Orientation of phenyl rings and methylene bisectors at the free surface of atactic polystyrene" J Phys Chem B 2001, 105, 11493-11497
- Clancy TC; Mattice WL "Role of the attractive portion of the Lennard-Jones potential in the inhomogeneity of isotactic and syndiotactic polypropylene in their melt" J Chem Phys 2001, 115, 8221-8225.
- Xu G; Mattice WL "Study on structure formation of short polyethylene chains via dynamic Monte Carlo simulation" Comput Theor Polym Sci 2001, 11, 405-413
- Clancy TC; Mattice WL "Miscibility of poly(vinyl chloride) melts composed of mixtures of chains with differing stereochemical composition and stereochemical sequence" Macromolecules 2001, 34, 6482-6486
- Vao-soongnern V; Ozisik R; Mattice WL "Monte Carlo simulation of the structures and dynamics of amorphous polyethylene nanoparticles" Macromol Theory Simul 2001, 10, 553-563
- Doruker P; Mattice WL "Effect of surface roughness on structure and dynamics in thin films" Macromol Theory Simul 2001, 10, 363-367
- Akten ED; Mattice WL "Monte Carlo simulation of head-to-head, tail-to-tail polypropylene and its mixing with polyethylene in the melt" Macromolecules 2001, 34, 3389-3395.
- Vao-soongnern V; Doruker P; Mattice WL "Simulations of thin films and fibers of amorphous polymers" in Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems, Dadmun MD; Van Hook WA; Noid DW; Melnichenko YB; Sumpter BG, Eds., Kluwer Academic/Plenum Publishers, New York, 2001, pp 117-126
- Clancy TC; Putz M; Weinhold JD; Curro JG; Mattice WL "Mixing of isotactic and syndiotactic polypropylenes in the melt" Macromolecules 2000, 33, 9452-9463.
- Vao-soongnern V; Mattice WL "Topological effects on static and dynamic properties in an amorphous nanofiber composed of cyclic polymers" Macromol Theory Simul 2000, 9, 570-577
- Jang JH; Ozisik RO; Mattice WL "A Monte Carlo simulation on the effects of chain end modification on freely standing thin films of amorphous polyethylene melts" Macromolecules 2000, 33, 7663-7671
- Ozisik R; Doruker P; Mattice WL; von Meerwall ED "Translational diffusion in Monte Carlo simulations of polymer melts: Center of mass displacement vs. integrated velocity autocorrelation function" Comput Theor Polym Sci 2000, 10, 411-418.
- Clancy TC; Mattice WL "Rotational isomeric state chains on a high coordination lattice: Dynamic Monte Carlo algorithm details" J Chem Phys 2000, 112, 10049-10055.
- Baschnagel J; Binder K; Doruker P; Gusev AA; Hahn O; Kremer K; Mattice WL; Muller-Plathe F; Murat M; Paul W; Santos S; Suter UW; Tries V "Bridging the gap between atomistic and coarse-grained models of polymers: Status and perspectives" Adv Polym Sci 2000, 152, 41-156.
- Jang JH; Mattice WL "A Monte Carlo simulation for the effect of compression on an amorphous polyethylene melt in very thin confined geometry" Macromolecules 2000, 33, 1467-1472.
- Vao-soongnern V; Doruker P; Mattice WL "Simulation of an amorphous polyethylene nanofiber on a high coordination lattice" Macromol Theory Simul 2000, 9, 1-13.
- Haliloglu T; Mattice WL "Detection of the onset of demixing in simulations of polypropylene melts in which the chaisn differ only in stereochemical composition" J Chem Phys 1999, 111, 4327-4333.
- Doruker P; Mattice WL "A second generation of mapping/reverse mapping of coarse-grained and fully atomistic models of polymer melts" Macromol Theory Simul 1999, 8, 463-478.
- Jang JH; Mattice WL "The effect of solid wall interaction on an amorphous polyethylene thin film, using a Monte Carlo simulation on a high coordination lattice" Polymer 1999, 40, 4685-4694.
- Doruker P; Mattice WL "Mobility of the surface and interior of thin films composed of amorphous polyethylene" Macromolecules 1999, 32, 194-198.
- Doruker P; Mattice WL "Segregation of chain ends is a weak contributor to increased mobility at free polymer surfaces" J Phys Chem B 1999, 103, 178-183.
- Haliloglu T; Cho J; Mattice WL "Simulations of rotational isomeric state models for polypropylene melts on a high coordination lattice" Macromol Theory Simul 1998, 7, 613-617.
- Doruker P; Mattice WL "Dynamics of bulk polyethylene on a high coordination lattice" Macromol Symp 1998, 133, 47-70.
- Jang JH; Mattice WL "Time scales for three processes in the interdiffuion across interfaces" Polymer 1998, 40, 1911-1914.
- Xing L; Mattice WL "Large internal structures of micelles of triblock copolymers with small insoluble molecules in their cores" Langmuir 1998, 14,4074-4080.
- Haliloglu T; Mattice WL "Mapping of rotational isomeric state chains with asymmetric torsional potential energy functions on a high coordination lattice: Application to polypropylene" J Chem Phys 1998, 108, 6989-6995.
- Doruker P; Mattice WL "Simulation of polyethylene thin films on a high coordination lattice" Macromolecules 1998, 31, 1418-1426.
- Tanaka G; Mattice WL "Simulations of rodlike molecules represented by anisotropic Lennard-Jones potentials" Macromol Theory Simul 1997, 6, 1119-1137.
- Doruker P; Mattice WL "Reverse mapping of coarse grained polyethylene chains rrom the second nearest neighbor diamond lattice to an atomistic model in continuous space" Macromolecules 1997, 30, 5520-5526.
- Nguyen-Misra M; Misra S; Wang Y; Rodrigues K; Mattice WL "Simulation of self-assembly in solution by triblock copolymers with sticky blocks at their ends" Progr Colloid Polym Sci 1997, 103, 138-145.
- Haliloglu T; Mattice WL "Conformational transitions of end-adsorbed triblock copolymers in a nonselective solvent" Macromol Theory Simul 1997, 6, 667-677.
- Xing L; Mattice WL "Solubilization of small molecules by triblock copolymer micelles in selective solvents" Macromolecules 1997, 30, 1711-1717.
- Xing L; Mattice WL "Geometric properties of micelles formed by triblock copolymers and solubilizates in dilute solution" Macromol Theory Simul 1997, 6, 553-563.
- Haliloglu T; Stevenson DC; Mattice WL "Monte Carlo simulation of the adsorption from a nonselective solvent of symmetric triblock copolymers with sticky end blocks" J Chem Phys 1997, 106, 3365-3369.
- Cho J; Mattice WL "Estimation of long range interaction in coarse-grained rotational isomeric state polyethylene chains on a high coordination lattice" Macromolecules 1997, 30, 637-644.
- Haliloglu T; Mattice WL "Monte Carlo simulation of self-assembly in macromolecular systems" in Solvents and Self-Assembly of Polymers, Webber SE; Munk P; Tuzar Z, Eds., Kluwer, Dordrecht, 1996, pp 167-196.
- Haliloglu T; Bahar I; Erman B; Mattice, WL "Mechanisms of the exchange of diblock copolymers between micelles at dynamic equilibrium" Macromolecules 1996, 29, 4764-4771.
- Tanaka G; Mattice WL "Chain collapse by lattice simulation" Macromol Theory Simul 1996, 5, 499-523.
- Doruker P; Rapold R; Mattice WL "Successful mapping of RIS models for polyoxyethylene and polythiaethylene onto the 2nnd lattice" J Chem Phys 1996, 104, 8742-8749.
- Rapold R; Mattice WL "Introduction of short and long range energies to simulation of `real' chains on the 2nnd lattice" Macromolecules 1996, 29, 2457-2466.
- Nguyen-Misra M; Misra S; Mattice WL "Bridging by end-adsorbed triblock copolymers" Macromolecules 1996, 29, 1407-1415.
- Wang Y; Rajagopalan R; Mattice WL "The exchange kinetics of macromolecules adsorbed on a solid surface: A theoretical investigation" Macromolecules 1995, 28, 7058-7063.
- Nguyen-Misra M; Mattice WL "Dynamics of end-associated triblock copolymer networks" Macromolecules 1995, 28, 6976-6985.
- Ko MB; Mattice WL "Monte Carlo simulation of concentrated diblock copolymers in a selective solvent: Anisotropy of the diffusion" Macromolecules 1995, 28, 6871-6877.
- Rapold RF; Mattice WL "New high coordination lattice model for rotational isomeric state (RIS) polymer chains" Faraday Trans 1995, 91, 2435-2441.
- Haliloglu T; Mattice WL "The roles of chi and N on the dynamics of the exchange of chains between micelles formed by diblock copolymers in selective solvents at concentrations slightly above the critical micelle concentration" Comput Polym Sci 1995, 5, 65-70.
- Wang Y; Rajagopalan R; Mattice WL "Kinetics of desorption of homopolymers from a solid surface" Phys Rev Lett 1995, 74, 2503-2506.
- Nguyen-Misra M; Mattice WL "Micellization and gelation of symmetric triblock copolymers with insoluble end blocks" Macromolecules 1995, 28, 1444-1457.
- Mendicuti F; Saiz E; Bravo J; Mattice WL "Intramolecular energy transfer in polyesters and model dompounds dontaining anthracene and naphthalene groups separated by methylene and oxyethylene spacers" Polym Int 1995, 36, 137-146.
- Mattice WL; Suter UW Conformational Theory of Large Molecules. The Rotational Isomeric State Model in Macromolecules Systems, Wiley, New York, 1994. (Book)
- Mattice WL; Misra S; Napper DH "Collapse of Tethered Chains Due to N-Clusters, When Binary Interactions Are Weakly Repulsive, But Ternary Interactions Are Weakly Attractive" Europhys Lett 1994, 28, 603-608.
- Wang Y; Mattice WL "Adsorption of Homopolymers on a Solid Surface. A Comparison between Monte Carlo Simulation and the Scheutjens-Fleer Mean-Field Lattice Theory" Langmuir 1994, 10, 2281-2288.
- Misra S; Nguyen-Misra M; Mattice WL "Bridging by Reversibly Adsorbed Telechelic Polymers: a Transient `Network' " Macromolecules 1994, 27, 5037-5042.
- Misra S; Mattice WL "Telechelic Polymers between Two Impenetrable Adsorbing Surfaces" Macromolecules 1994, 27, 2058-2065.
- Mattice WL; Napper DH "Distribution Function for the Radius of Gyration for Theta Chains Attached at One End to an Impenetrable Surface" Macromol Theory Simul 1994, 3, 931-937.
- Haliloglu T; Mattice WL "Monte Carlo Lattice Simulation of the Interchange of Chains between Micelles of Diblock Copolymers" Chem Eng Sci 1994, 49, 2851-2857.
- Haliloglu T; Balaji R; Mattice WL "Mobility of the Free Ends and Junction Points in a Lamellar Block Copolymer" Macromolecules 1994, 27, 1473-1476.
- Zhan Y; Mattice WL "Self-Assembly and Adsorption of Diblock Copolymers from Selective Solvents. 2. Surface Adsorption" Macromolecules 1994, 27, 683-688.
- Zhan Y; Mattice WL "Self-Assembly and Adsorption of Diblock Copolymers from Selective Solvents. 1. Self-Assembly" Macromolecules 1994, 27, 677-682.
- Adriani P; Wang Y; Mattice WL "Influence of Chain Stiffness on the Micellization of Block Copolymers in a Selective Solvent as Observed in Monte Carlo Simulations" J Chem Phys 1994, 100, 7718-7721.
- Bravo J; Mendicuti F; Saiz E; Mattice WL "Intramolecular Energy Transfer in Bichromophoric Diesters Containing Anthracene and Naphthalene Groups Separated by Different Numbers of Methylene Spacers" Macromol Chem Phys 1994, 195, 3411-3424.
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September 7, 2005
Wayne L. Mattice: wlm@polymer.uakron.edu