Molecular modeling of cellulose in amorphous state. Part I: model building and plastic deformation study

[1]  W. Jo,et al.  Structure–property relationships of polyimides: a molecular simulation approach , 1998 .

[2]  R. Roe,et al.  Molecular dynamics simulation of polymer liquid and glass. 3. Chain conformation , 1989 .

[3]  J. Ganster,et al.  NpH-MD-Simulations of the Elastic Moduli of Cellulose II at Room Temperatue , 1996 .

[4]  Takashi Yamamoto,et al.  Molecular dynamics simulation of large deformation in an amorphous polymer , 1995 .

[5]  J. Blackwell,et al.  Determination of the structure of cellulose II. , 1976, Macromolecules.

[6]  S. Hsu,et al.  Application of the molecular simulation technique to generate the structure of an aromatic polysulfone system , 1991 .

[7]  U. Suter,et al.  Detailed molecular structure of a vinyl polymer glass , 1985 .

[8]  Huai Sun,et al.  Ab initio calculations and force field development for computer simulation of polysilanes , 1995 .

[9]  P. B. Stam,et al.  Minimum Care Cotton Fabrics , 1956 .

[10]  David Rigby,et al.  Molecular dynamics simulation of polymer liquid and glass. I. Glass transition , 1987 .

[11]  J. McKechnie,et al.  Effects of chain configurational properties on the stress-strain behavior of glassy linear polymers , 1993 .

[12]  A. Nowakowski.  The Incorporation of Acrylate Resins into Regenerated Cellulose Fibers , 1951 .

[13]  M. Volkenstein,et al.  Statistical mechanics of chain molecules , 1970 .

[14]  M. Berkowitz,et al.  Thermally Induced Structural Changes in F-(H2O)11 and Cl-(H2O)11 Clusters: Molecular Dynamics Computer Simulations , 1996 .

[15]  C. Fan.  Yielding of a Model Glassy Polycarbonate under Tension: A Molecular Mechanics Simulation , 1995 .

[16]  J. Hearle,et al.  Physical Properties of Textile Fibres , 1962 .

[17]  M. D. Hurwitz,et al.  Changes in the Physical Properties of Cotton on Cross-Linking , 1961 .

[18]  S. Hsu,et al.  Application of the molecular simulation technique to characterize the structure and properties of an aromatic polysulfone system. 2. Mechanical and thermal properties , 1992 .

[19]  H. Mark,et al.  Encyclopedia of polymer science and technology : plastics, resins, rubbers, fibers , 1964 .

[20]  E. A. Gastrock,et al.  Vapor Phase Method for Preparation of Polyacrylonitrile Coated Cotton Yarn and Physical Properties of the Product , 1957 .

[21]  C. Stevens,et al.  Cross-Linking of Cotton Cellulose with Ethylene Urea Derivatives Having Varying Hydrogen-Bonding Capabilities , 1970 .

[22]  R. Steele,et al.  The Mechanical Properties of Cellulose Fabrics Treated with Monomethylol and Dimethylol Ureas , 1956 .

[23]  R. Roe,et al.  Molecular dynamics simulation of polymer liquid and glass. 4. Free-volume distribution , 1990 .

[24]  W. Goddard,et al.  Charge equilibration for molecular dynamics simulations , 1991 .

[25]  A. R. Smith,et al.  The Application of Grease-Resistant Finishes to Cotton , 1956 .

[26]  W. Mattice,et al.  Atomistic models of amorphous polybutadienes. 3. Static free volume , 1993 .

[27]  S. L. Mayo,et al.  DREIDING: A generic force field for molecular simulations , 1990 .

[28]  H. Kamogawa,et al.  Polymerization and Condensation Reaction of N-Methylol Acrylamide within Cotton Fabric , 1960 .

[29]  A. Pizzi,et al.  The Structure of Cellulose by Conformational Analysis. 3. Crystalline and Amorphous Structure of Cellulose I , 1985 .

[30]  Arnold T. Hagler,et al.  An ab Initio CFF93 All-Atom Force Field for Polycarbonates , 1994 .

[31]  T. Çagin,et al.  Molecular Modeling of Polycarbonate. 1. Force Field, Static Structure, and Mechanical Properties , 1994 .

[32]  Huai Sun,et al.  Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments , 1993 .

[33]  Herman S. Kaufman,et al.  Introduction to polymer science and technology: An SPE textbook , 1977 .