UScholar Works
 
Filters: Department: "Materials Science & Engineering" Publication Type: "abstract" Collection: "ir_uspace"
1 - 25 of 13
Number of results to display per page
CreatorTitleDescriptionSubjectDate
1 Smith, Grant D.; Borodin, Oleg; Bedrov, Dmitro13C NMR spin-lattice relaxation and conformational dynamics in a 1,4-polybutadiene meltWe have performed molecular dynamics (MD) simulations of a melt of 1,4-polybutadiene (PBD, 1622 Da) over the temperature range 400?273 K. 13C NMR spin?lattice relaxation times (T1) and nuclear Overhauser enhancement (NOE) values have been measured from 357 to 272 K for 12 different resonances. The T...Polybutadiene melt; 13C NMR; Spin-lattice relaxation; Conformational dynamics; Molecular dynamics simulation2001
2 Bedrov, Dmitro; Borodin, Oleg; Smith, Grant D.Comment on "On the accuracy of force fields for predicting the physical properties of dimethylnitramine"Zheng and Thompson have recently reported a comparison of three atomistic force fields for prediction of physical properties of dimethylnitramine (DMNA) from molecular dynamics (MD) simulations.1 Specifically, they compared the rigid molecule force field by Sorescu, Rice, and Thompson (SRT);2 the ge...2007
3 Smith, Grant D.Conformational properties of poly(vinylidene fluoride). A quantum chemistry study of model compoundsThe molecular geometries and conformational energies of model molecules of poly(vinylidene fluoride) (PVDF) have been determined from high-level quantum chemistry calculations and have been used in parametrization of a six-state rotational isomeric state (RIS) model for PVDF. The model molecules inv...Poly(vinylidene fluoride); PVDF; Conformational properties1999
4 Pugmire, Ronald J.Investigation of the structural conformation of biphenyl by solid state 13C NMR and quantum chemical NMR shift calculationsThe principal values of the 13C chemical-shift tensor (CST) for biphenyl have been determined with the FIREMAT experiment. The internal dihedral angle between the benzene rings in biphenyl is estimated to fall between 10 and 20° on the basis of quantum mechanical calculations of the CST principal v...Carbon-13; Chemical-shift tensor; biphenyl; FIREMAT2001
5 Smith, Grant D.Molecular dynamics of a 1,4-polybutadiene melt. Comparison of experiment and simulationWe have made detailed comparison of the local and chain dynamics of a melt of 1,4-polybutadiene (PBD) as determined from experiment and molecular dynamics simulation at 353 K. The PBD was found to have a random microstructure consisting of 40% cis, 50% trans, and 10% 1,2-vinyl units with a number-av...Polybutadiene melt; Molecular dynamics1999
6 Smith, Grant D.; Bedrov, DmitroNMR experiments and molecular dynamics simulations of the segmental dynamics of polystyreneWe have performed NMR spin?lattice relaxation experiments and molecular dynamics (MD) computer simulations on atactic polystyrene (a-PS). The segmental correlation times of three different molecular weight a-PS (Mn = 1600, 2100, 10 900 g/mol) were extracted from NMR by measuring the 2H spin?lattice ...2004
7 Borodin, Oleg; Smith, Grant D.; Bedrov, DmitroPolarizable and nonpolarizable force fields for alkyl nitratesQuantum-chemistry-based many-body polarizable and two-body nonpolarizable atomic force fields were developed for alkyl nitrate liquids and pentaerythritol tetranitrate (PETN) crystal. Bonding, bending, and torsional parameters, partial charges, and atomic polarizabilities for the polarizable force f...Alkyl nitrate; Pentaerythritol tetranitrate; PETN; Polarizable atomic force fields; Nonpolarizable atomic force fields2007
8 Smith, Grant D.Prediction of the linear viscoelastic shear modulus of an entangled polybutadiene melt from simulation and theoryWhile accurate quantum chemistry based potentials,1 improved simulation algorithms, and faster computers have made accurate calculation of chain dynamics in unentangled polymer melts from molecular dynamics simulations possible,2-5 direct calculation of the viscoelastic properties of entangled polym...Polybutadiene melt; Viscoelastic shear; Chain dynamics; Entangled polymers2000
9 Smith, Grant D.Quantum chemistry based force field for simulations of HMXThe molecular geometries and conformational energies of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 1,3-dimethyl-1,3-dinitro methyldiamine (DDMD) and have been determined from high-level quantum chemistry calculations and have been used in parametrizing a classical potential function ...HMX simulations; Molecular geometries; Conformational energies; DDMD1999
10 Smith, Grant D.Quantum chemistry based force field for simulations of poly(vinylidene fluoride)A classical potential function for simulations of poly(vinylidene fluoride) (PVDF) based upon quantum chemistry calculations on PVDF oligomers has been developed. Quantum chemistry analysis of the geometries and conformational energies of 1,1,1,3,3-pentafluorobutane (PFB), 1,1,1,3,3,5,5,5-octofluoro...Poly(vinylidene fluoride) simulations; PVDF2000
11 Smith, Grant D.; Bedrov, DmitroQuantum-chemistry-based force field for simulations of dimethylnitramineThe molecular geometries and conformational energies of nitramide and dimethylnitramine (DMNA), determined from high-level quantum chemistry calculations, have been used in parametrization of a classical potential function suitable for simulations of DMNA. A thorough investigation of basis set size ...Dimethylnitramine simulations; DMNA; Nitramide; Force field; Molecular dynamics simulations1999
12 Smith, Grant D.; Bedrov, Dmitro; Borodin, OlegQuantum-chemistry-based potential for poly(ester urethane)We have carried out extensive high-level quantum chemistry studies of the geometry, charge distribution, conformational energies, and hydrogen-bonding energies of model compounds for a family of Estane thermoplastic urethanes (TPUs). Upon the basis of these studies, we have parametrized a classical ...Estane thermoplastic urethanes; TPU; Charge distribution; Confromational energy2003
13 Smith, Grant D.Viscoelastic properties of polybutadiene in the glassy regime from molecular dynamic simulationsA thorough understanding of the dynamic?mechanical properties of polymer melts and glasses is key to many, if not most, applications of polymers as well as to the processing of polymers.Polymer melts; Polymer glasses; Molecular dynamic simulations2002
1 - 25 of 13