Molecular Dynamics

Contents: Molecular Dynamics

• Current group members using molecular dynamics
• Previous coworkers using molecular dynamics at The University of Akron
• Recent publications on molecular dynamics
• Request a reprint

PREVIOUS COWORKERS USING MOLECULAR DYNAMICS AT THE UNIVERSITY OF AKRON

• Prof. Ivet Bahar
• Prof. Donghwan Cho
• Dr. Robert W. Dodge
• Prof. Pemra Doruker
• Prof. Burak Erman
• Prof. Turkan Haliloglu
• Dr. Carin A. Helfer
• Dr. J. H. Jang
• Dr. Eung-Gun Kim
• Dr. Won-Kook Kim
• Dr. Kuei-Jen Lee
• Dr. Michael P. Makowski
• Prof. Francisco Mendicuti
• Dr. Neal A. Neuburger
• Prof. Javier Pozuleo
• Dr. Genzo Tanaka
• Prof. Yongmei Wang
• Dr. Yongjian Zhan
• Dr. Nancy R. Zhang
• Dr. Renshi Zhang
• Prof. Ignacio Zuniga

RECENT (1994-present) PUBLICATIONS USING MOLECULAR DYNAMICS

• Kim EG; Mattice WL "Radial aspect of local dynamics in polybutadiene melts as studied by molecular dynamics simulations" J Chem Phys 2002, 117, 2389-2396.
• Doruker P; Wang Y; Mattice WL "Simulation of the random scission of C-C bonds in the initial stage of the thermal degradation of polyethylene" Comput Theor Polym Sci 2001, 11, 155-166.
• Kim WK; Mattice WL "Static and dynamic behavior of H2O and O2 penetrants in a polybenzoxazine" Macromolecules 1998, 31, 9337-9344.
• Haliloglu T; Bahar I; Erman B; Mattice WL "Relative contributions of coupled rotations and small amplitude torsions to conformational relaxation in polymers" Macromolecules 1996, 29, 8942-8947.
• Haliloglu T; Bahar I; Erman B; Kim EG; Mattice WL "A Dynamic Rotational isomeric state approach for extension of the time scale of the local dynamics observed in fully atomistic molecular dynamics simulations: Application to polybutadiene" J. Chem. Phys. 1996, 104, 4828-4834.
• Haliloglu T; Mattice WL "The molecular dynamics of poly(1,4-trans-butadiene) in the amorphous state and in an inclusion complex" Macromol. Symp. 1996, 101, 435-442.
  
• Zhang R; Mattice WL "Atomistic modeling of the diffusion of small penetrant molecules in the bulk amorphous polyimide of 3,3',4,4'-benzophenonetetracarboxylic dianhydride and 2,2'-1,3-(4-aminophenoxy)propane" J. Membrane Sci. 1995, 108, 15-23.
  
• Zhang NR; Mattice WL "Influence of channel diameter on the dynamics of polyethylene in its inclusion complex with perhydrotriphenylene" Acta Polymer. 1995, 46, 139-144.
• Helfer CA; Mattice WL "Conformation and dynamics of condensed tannins" Trends in Polym. Sci. 1995, 3, 117-122.
• Tanaka G; Mattice WL "Chain collapse by atomistic simulation" Macromolecules, 1995, 28, 1049-1059.
• Zhan Y; Mattice WL "Molecular dynamics simulation of the collapse of poly(1,4-trans-butadiene) to a globule and to a thin film" Macromolecules, 1994, 27, 7056-7062.
• Kim EG; Mattice WL "Local chain dynamics of bulk amorphous polybutadienes: A molecular dynamics study" J. Chem. Phys. 1994, 101, 6242-6254.
• Gallego J; Mendicuti F; Mattice WL "Molecular dynamics of dimeric model compounds for polyesters with 2,6-naphthalene dicarboxylate units separated by flexible oxyethylene spacers" Comput. Polym. Sci. 1994, 4, 7-11.

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