Molecular structure calculations applied to solid state polymer physics: Part I

References

• Hopfinger , A. J. 1973 . Conformational Properties of Macromolecules , New York : Academic Press .
   Google Scholar
• Allinger , N. L. 1976 . Calculation of molecular structure and energy by force-field methods . Adv. Pbys. Org. Chem. , 13 : 1
   Google Scholar
• Wanhel , A. 1977 . “ The consistent force field and its quantum mechanical extension ” . In Semiempirical Metbods of Electronic Structure Calculation, Part A: Techniques , Edited by: Segal , G. A. New York : Plenum Press .
   Google Scholar
• McCullough , R. L. 1974 . An energetics approach to the analysis of molecular motions in polymeric solids . J. Macromol. Sci. Phys. , 9 ( 1 ) : 97
   Web of Science ®Google Scholar
• Applequist , J. 1967 . “ Macromolecular cooperative phenomena ” . In Conformation of Biopolymers , Edited by: Ramachandran , G. N. Vol. 1 , 403 New York : Academic Press .
   Google Scholar
• Poland , D. and Schaage , H. A. 1970 . Theory of Helix-Coil Transitions in Biopolymers , New York : Academic Press .
   Google Scholar
• Flory , P. J. 1969 . Statistical Mechanics of Chain Molecules , New York : Interscience .
   Google Scholar
• Wada , Y. and Hayakawa , R. 1976 . Piezoelectricity and pyroelectricity of polymers . Jpn. J. Appl. Phys. , 15 : 2041
   Web of Science ®Google Scholar
• Booij , H. C. Relations between crystalline structure and dielectric properties of polyethylene . Int. Symp. on Macromolecules . Prague
   Google Scholar
• Alfones , C. and Faber , D. H. , eds. 1974 . Topics of Current Chemistry , Berlin : Springer-Verlag .
   Google Scholar
• Lipatov , Y. S. 1978 . Interfacial effects in polymer blends . Polym. Sci. USSR , 20 : 1
   Google Scholar
• Hopfinger , A. J. 1973 . Conformational Properties of Macromolecules , New York : Academic Press .
   Google Scholar
• These potentials are used in the CAMSEQ-II Software System which is part of the Chemical Information System, (CIS). For more information contact, G. W. A. Milne, National Institute of Health, Bethesda, Md
   Google Scholar
• Allinger , N. L. 1976 . Calculation of molecular structure and energy by force-field methods . Adv. Phys. Org. Chem. , 13 : 1
   Google Scholar
• Tai , J. and Allinger , N. L. 1976 . Conformational analysis 120. Small polyenes . J. Am. Chem. Soc. , 98 : 7928
   Google Scholar
• Ermer , O. and Lifson , S. 1973 . Consistent force field calculations. II. Vibrations, conformations, and heat, of hydrogenation of non conjugated olefins . J. Am. Chem. Soc. , 95 : 4121
   Google Scholar
• Lifson , S. and Warshel , A. 1970 . Consistent force field calculations. II. Crystal structures, sublimation energies, molecular and lattice vibrations, molecular conformations, and enthalpy of alkanes . J. Chem. Phys. , 53 : 382
   Google Scholar
• Warshel , A. 1977 . “ The consistent force field and its quantum mechanical extension ” . In Semiempirical Methods of Electronic Structure Calculation, Part A: Techniques , Edited by: Segal , G. A. New York : Plenum Press .
   Google Scholar
• Hopfinger , A. J. and Walton , A. G. 1969 . Theoretical calculations of the conformation and crystal structure of poly-L-hydroxproline . J. Macromol. Sci. Phys. , 3 ( 1 ) : 195
   Web of Science ®Google Scholar
• Hopfinger , A. J. 1971 . The lattice energetics of some polypeptide chains . Biopolymers , 10 : 1299
   PubMedGoogle Scholar
• Fanner , B. L. , Hopfinger , A. J. and Lando , J. B. 1972 . Polymorphism of poly-(vinylidene fluoride): potential energy calculations of the effects of head-to-head units on the chain conformation and packing of poly-(vinylidene fluoride) . J. Appl. Phys. , 43 : 4293
   Google Scholar
• Lando , J. B. , Olf , H. G. and Peterlin , A. 1966 . Nuclear magnetic resonance and determination of the structure of poly(vinylidene fluoride) . J. Polym. Sci., Part A , 4 : 941
   Web of Science ®Google Scholar
• Doll , W. W. and Lando , J. B. 1974 . Polymorphism of poly(vinylidene fluoride) III . Macromolecules , 7 : 769
   Google Scholar
• Yokouchi , M. , Tadokoro , H. and Chatani , Y. 1974 . Conformational and packing stability of crystalline polymers. V. A method for calculating Conformational parameters of polymer chains with glide helical and transformational symmetry . Macromolecules , 7 : 769
   Google Scholar
• Sakakihara , H. , Takahashi , Y. , Tadokoro , H. , Oguni , N. and Tani , H. 1973 . Structural studies of isotactic poly(rert-butylethyleneoxide) . Macromolecules , 6 : 205
   Google Scholar
• Yokouchi , M. , Chatani , Y. , Tadokoro , H. and Tani , H. 1974 . Structural studies of Polyesters. VII. Molecular and crystal structures of racemic poly (β-ethyl-β-propio lactone) . Polym. J. , 6 : 248
   Web of Science ®Google Scholar
• Kusanagi , H. , Tadokoro , H. , Chatani , Y. and Suehiro , K. 1977 . Molecular and crystal structures of poly(ethylene oxybenzoate)α form . Macromolecules , 10 : 405
   Google Scholar
• McGuire , R. F. , Vanderkooi , G. , Momany , F. A. , Ingwall , R. T. , Crippen , G. M. , Lotan , N. , Tuttle , R. W. , Kashuba , K. L. and Scheraga , H. A. 1971 . Determination of intermolecular potential from crystal data. II. Crystal packing with applications to poly(amino acids) . Macromolecules , 4 : 112
   Google Scholar
• Hermans , J. Jr. and McQueen , J. E. Jr. 1974 . Computer manipulation of (macro) molecules with the method of local charge . Acta Crystallogr. Sect. A , 30 : 30
   Google Scholar
• Arnott , S. , Scott , W. E. , Rees , E. A. and McNab , C. G. 1974 . l-Carragaenam molecular structure and packing of poly-saccharide double helices in oriented fibers of diavalent cation salts . J. Mol. Biol. , 90 : 253
   PubMed Web of Science ®Google Scholar
• Kusanagi , H. , Tadokoro , H. and Chatani , Y. 1977 . Conformational and packing stability of crystalline polymers. VII. A method for the minimization of conformational and packing energies of crystalline polymers . Polym. J. , 9 : 1 – 81 .
   Google Scholar
• Williams , D. E. 1966 . Nonbondcd potential parameters derived from crystalline aromatic hydrocarbons . J. Chem. Phys. , 45 : 3770
   Web of Science ®Google Scholar
• Williams , D. E. 1976 . Nonbonded potential parameters derived from crystalline hydrocarbons . J. Chem. Phys. , 47 : 5680
   Google Scholar
• Tanaka , T. , Chatani , Y. and Tadokoro , H. 1974 . Crystal structure of poly isobutylene . J. Polym. Sci. Polym. Phys. Ed. , 23 : 515
   Google Scholar
• Takahashi , Y. and Tadokoro , H. 1973 . Structural studies of polyethers; (–(CH2)-m0–)n. X. Crystal structure of polyethylene oxide) . Macromolecules , 6 : 612
   Google Scholar
• Menick , Z. 1972 . Crystal structure of isotactic polypropylene . J. Macromol. Sci. Phys. , 6 : 101
   Google Scholar
• Hikosaka , M. and Seto , T. 1973 . Order of the molecular chains in isotactic polypropylene crystal . Polym. J. , 5 : 111
   Web of Science ®Google Scholar
• McCullough , R. L. and Hermans , J. J. 1966 . Intermolecular potential function for periodic linear arrays . J. Chem. Phys. , 45 : 1941
   Google Scholar
• Tripathy , S. K. and Hopfinger , A. J. in press . J. Chem. Phys. ,
   Google Scholar
• Kittle , C. 1966 . “ Appendix ” . In Introduction to Solid State Physics , 3rd ed. , New York : John Wiley & Sons . chap. 6
   Google Scholar
• McCullough , R. L. 1974 . An energetics approach to the analysis of molecular motions in polymeric solids . J. Macromol. Sci. Phys. , 9 ( 1 ) : 97
   Web of Science ®Google Scholar
• McCullough , R. L. and McMahon , P. E. 1964 . Contributions to conformational energy from interactions between non-bonded atoms and groups . Trans. Faraday Soc. , 60 : 2089
   Google Scholar
• Ising , E. 1925 . Beitrag zur Theorie des Ferromagnetismus . Z. Phys. , 31 : 253
   Google Scholar
• Zimm , B. H. and Bragg , J. K. 1959 . Theory of phase transition between helix and random coil in polypeptide chains . J. Chem. Phys. , 31 : 526
   Web of Science ®Google Scholar
• Lifson , S. and Roig , A. 1961 . On the theory of helix-coil transition in polypeptides . J. Chem. Phys. , 34 : 1963
   Web of Science ®Google Scholar
• Applequist , J. 1967 . Conformation of Biopolymers , Edited by: Ramachandran , G. N. Vol. 1 , 403 New York : Academic Press .
   Google Scholar
• Poland , D. and Scherage , H. A. 1970 . Theory of Helix-Coil Transitions in Biopolymers , New York : Academic Press .
   Google Scholar
• Yemni , T. and McCullough , R. L. 1973 . Energetics of phase transformations in polyethylene . J. Polym. Sci. Phys. Ed. , 11 : 1385
   Google Scholar
• DiMarzio , E. A. and Gibbs , J. H. 1958 . Chain stiffness and the lattice theory of polymer phases . J. Chem, Phys. , 28 : 807
   Web of Science ®Google Scholar
• DiMarzio , E. A. and Gibbs , J. H. 1959 . Glass temperature of copolymers . J. Polym. Sci. , 40 : 121
   Web of Science ®Google Scholar
• Curro , J. G. 1974 . Computer simulation of multiple chain systems—the effect of density on the average chain dimensions . J. Chem. Phys. , 61 : 1203
   Web of Science ®Google Scholar
• Curro , J. G. 1976 . Computer simulation of multiple chain systems—equation of state of hard sphere chains . J. Chem. Phys. , 64 : 2496
   Web of Science ®Google Scholar
• Sperati , C. A. and Starkweather , H. W. Jr. 1961 . Fortschr. Hochpolym. Forsch. , 2 : 465
   Google Scholar
• Boyle , F. P. , Taylor , P. L. and Hopfinger , A. J. 1977 . Theory of melting in simple polymers. 1 . J. Chem. Phys. , 67 : 353
   Google Scholar
• Go , N. and Scheraga , H. A. 1976 . On the use of classical statistical mechanics in the treatment of polymer chain conformation . Macromolecules , 9 : 535
   Web of Science ®Google Scholar
• Potenzone , R. Jr. , Cavicchi , E. , Weintraub , H. J. R. and Hopfinger , A. J. 1977 . Molecular mechanics and the CAMSEQ processor . Comput. Chem. , 1 : 187
   Google Scholar
• Boyle , F. P. , Taylor , P. L. , Hopfinger , A. J. and Simha , R. 1975 . Hybrid Ising mean field treatment of MELT transitions. Application to polymethylehe . J. Appl. Phys. , 46 : 4218
   Google Scholar
• Boyle , F. P. , Taylor , P. L. , Hopfinger , A. J. and Simha , R. 1976 . Hybrid Ising mean field theories of crystalline polymer melt processes . Macromolecules , 9 : 599
   Google Scholar
• Boyle , F. P. , Taylor , P. L. and Hopfinger , A. J. 1978 . Theory of melting in simple polymers. 11. Contribution from phonon anharmonicity . J. Chem. Phys. , 68 ( 10 ) : 4730
   Web of Science ®Google Scholar
• Flory , P. J. 1969 . Statistical Mechanics of Chain Molecules , New York : Interscience .
   Google Scholar
• Bares , V. and Wunderlich , B. 1973 . The question of C,–C, for crystalline polyethylene . J. Polym. Sci. Part A-2 , 11 : 397
   Web of Science ®Google Scholar
• Wunderlich , B. 1965 . Specific heat of polymethylene single crystals . J. Phys. Chem. , 69 : 2078
   Web of Science ®Google Scholar
• Kind , C. 1969 . Thermal Physics , New York : Interscience .
   Google Scholar
• Davis , G. T. , Eby , R. K. and Colson , J. P. 1970 . Thermal expansion of polymethylene unit cell: effect of lamellae thickness . J. Appl. Phys. , 41 : 4316
   Web of Science ®Google Scholar
• Banik , N. C. , Boyle , F. P. , Sluckin , T. J. , Taylor , P. L. , Tripathy , S. K. and Hopfinger , A. J. 1979 . Theory of phase transitions in poly(vinylidene fluoride) . Phys. Rev. Lett. , 43 : 456
   Web of Science ®Google Scholar
• Tripathy , S. K. , Potenzone , R. Jr. , Hopfinger , A. J. , Banik , N. C. and Taylor , P. L. 1979 . Prediction of the phase III chain conformation of poly(vinylidene fluoride) . Macromolecules , 12 : 656
   Google Scholar
• Wada , Y. and Hayakawa , R. 1976 . Piezoelectricity and pyroelectricity of polymers . Jpn. J. Appl. Phys. , 15 : 2041
   Web of Science ®Google Scholar
• Hasegawa , R. , Kobayashi , M. and Tadokoro , H. 1972 . Molecular conformation and packing of poly(vinylidene fluoride). Stability of three crystalline forms and the effect of high pressure . Polym. J. , 3 : 591
   Web of Science ®Google Scholar
• Weinhold , S. 1979 . private communication
   Google Scholar
• Anderson , R. A. and Kepler , R. G. J. Appl. Phys. , to be published
   Google Scholar
• Hopfinger , A. J. , Lewanski , A. J. , Sluckin , T. J. and Taylor , P. L. 1978 . “ Solitary wave propagation as a model for poling in PVF2 ” . In Solitons and Condensed Matter Physics , Edited by: Bishop , A. R. and Schneider , T. 330 Heidelberg : Springer-Verlag .
   Google Scholar
• DeSantis , P. , Giglio , E. , Liquori , A. M. and Ripamonti , A. 1963 . Stability of helical conformations of simple linear polymers . J. Polym. Sci. Part A , 1 : 1383
   Web of Science ®Google Scholar
• Scott , R. A. and Scheraga , H. A. 1966 . Conformational analysis of macromolecules. III. Helical structures of polyglycine and poly-L-alanine . J. Chem. Phys. , 45 : 2091
   Web of Science ®Google Scholar
• Brant , D. A. and Flory , P. J. 1965 . The Configuration of random polypeptide chains. II. Theory . J. Am. Chem. Soc. , 87 : 2791
   Web of Science ®Google Scholar
• Matsuoka , O. , Tosi , C. and Clementi , E. 1978 . Conformational Studies on polynucleotide chains. I. Hartree-Fock energies and description of nonbonded interactions with Lennard-Jones potentials . Biopolymers , 17 : 33
   PubMed Web of Science ®Google Scholar
• Matsuoka , O. , Tosi , C. and Dementi , E. 1978 . Conformational studies on polynucleotide chains. II. Analysis of steric interactions and derivation of potential functions for internal rotations . Biopolymers , 17 : 51
   PubMedGoogle Scholar
• Kitajgorodskij , A. I. 1965 . The principle of close packing and the condition of thermodynamic stability of organic crystals . Acta Cryst. , 18 : 585
   Google Scholar
• Ramachandran , G. N. , Venkatachalam , C. M. and Krimm , S. 1966 . Stereochemical criteria for polypeplide and protein chain conformations. III. Helical and hydrogen bonded polypeptide chains . Biophys. J. , 6 : 849
   PubMed Web of Science ®Google Scholar
• Rao , V. S. R. , Sundarrajan , P. R. and Rahachandran , G. N. 1967 . “ Chemical applications of infrared spectroscopy ” . In Conformation of Biopolymers , Edited by: Ramachandran , G. N. New York : Academic Press .
   Google Scholar
• Yathindra , N. and Sundarlingam , M. 1973 . Correlation between the backbone and side chain conformations in 5′-nucleotides. The concept of a “rigid” nucleotide conformation . Biopolymers , 12 : 297
   Web of Science ®Google Scholar
• Hagler , A. T. and Lifson , S. 1974 . A procedure for obtaining energy parameters from crystal packing . Acta Crystallogr. Sect. B , 30 : 1336
   Google Scholar
• Anon . QCPE Exchange Program No. 286 ECEPP , Bloomington : Department of Chemistry, Indiana University .
   Google Scholar