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  • 1
    Electronic Resource
    Electronic Resource
    Dynamic simulations of water at constant chemical potential (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 1333-1342 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system to a chemical potential reservoir of particles via an ansatz Lagrangian. Equilibrium properties such as structure and thermodynamics, as well as dynamic properties such as time correlations and diffusion constants, in open systems at a constant chemical potential, are preserved with this method. The average number of molecules converges in a reasonable amount of computational effort and provides a way to estimate the chemical potential of a given model force field.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462169
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  • 2
    Electronic Resource
    Electronic Resource
    Wetting of crystalline polymer surfaces: A molecular dynamics simulation (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9053-9061 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics has been used to study the wetting of model polymer surfaces, the crystal surfaces of polyethylene (PE), poly(tetrafluoroethylene) (PTFE), and poly(ethylene terephthalate) (PET) by water and methylene iodide. In the simulation a liquid droplet is placed on a model surface and constant temperature, rigid body molecular dynamics is carried out while the model surface is kept fixed. A generally defined microscopic contact angle between a liquid droplet and a solid surface is quantitatively calculated from the volume of the droplet and the interfacial area between the droplet and the surface. The simulation results agree with the trend in experimental data for both water and methylene iodide. The shape of the droplets on the surface is analyzed and no obvious anisotropy of the droplets is seen in the surface plane, even though the crystal surfaces are highly oriented. The surface free energies of the model polymer surfaces are estimated from their contact angles with the two different liquid droplets. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470016
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular Modeling of Polycarbonate. 1. Force Field, Static Structure, and Mechanical Properties (1994)
    s.l. : American Chemical Society
    Macromolecules 27 (1994), S. 2383-2391 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00087a004
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  • 4
    Electronic Resource
    Electronic Resource
    Melting and crystallization in Ni nanoclusters: The mesoscale regime (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 385-394 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We studied melting and freezing of Ni nanoclusters with up to 8007 atoms (5.7 nm) using molecular dynamics with the quantum-Sutten–Chen many-body force field. We find a transition from cluster or molecular behavior below ∼500 atoms to a mesoscale nanocrystal regime (well-defined bulk and surface properties) above ∼750 atoms (2.7 nm). We find that the mesoscale nanocrystals melt via surface processes, leading to Tm,N=Tm,bulk−αN−1/3, dropping from Tm,bulk=1760 K to Tm,336=980 K. Cooling from the melt leads first to supercooled clusters with icosahedral local structure. For N〉400 the supercooled clusters transform to FCC grains, but smaller values of N lead to a glassy structure with substantial icosahedral character. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1373664
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Simulations of Glass Formation and Crystallization in Binary Liquid Metals (2003)
    s.l. ; Stafa-Zurich, Switzerland
    Journal of metastable and nanocrystalline materials Vol. 15-16 (Apr. 2003), p. 181-186 
    Details
    ISSN: 1422-6375
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/01/43/transtech_doi~10.4028%252Fwww.scientific.net%252FJMNM.15-16.181.pdf
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  • 6
    Electronic Resource
    Electronic Resource
    Computational Materials Chemistry at the Nanoscale (1999)
    Springer
    Journal of nanoparticle research 1 (1999), S. 51-69 
    Details
    ISSN: 1572-896X
    Keywords: multiscale simulations ; nanoscale applications ; molecular dynamics ; force fields ; nanorheology ; nanowires
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics , Technology
    Notes: Abstract In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular dynamics (MD) simulations on nanoscale assemblies of such materials as carbon nanotubes, diamond surfaces, metal alloy nanowires, and ceramics. We also include here the results of nonequilibrium MD simulations on the nanorheology of a monolayer of wear inhibitor self-assembled on two metal oxide surfaces, separated by hexadecane lubricant, and subjected to steady state shear. We also present recent developments in force fields (FF) required to describe bond breaking and phase transformations in such systems. We apply these to study of plasticity in metal alloy nanowires where we find that depending on the strain rate, the wire may deform plastically (forming twins), neck and fracture, or transition to the amorphous phase.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1010009630519
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  • 7
    Electronic Resource
    Electronic Resource
    Generalized extended empirical bond-order dependent force fields including nonbond interactions (1999)
    Springer
    Theoretical chemistry accounts 102 (1999), S. 346-354 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Nanotubes ; Hydrocarbons ; Molecular crystals ; Structure ; Mechanical properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. We present a general approach for describing chemical processes (bond breaking and bond formation) in materials using force fields (FF) that properly describe multiple bonds at small distances while describing nonbond (Coulomb and van der Waals) interactions at long distances. This approach is referred to as the generalized extended empirical bond-order dependent FF. In this paper we use the Brenner empirical bond-order dependent FF for the short-range interactions and report applications on the energetics and structures of graphite crystal, dynamics of molecular crystals, and distortions of bucky tubes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050506
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  • 8
    Electronic Resource
    Electronic Resource
    Local chain dynamics of a model polycarbonate near glass transition temperature: A molecular dynamics simulation (1997)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 6 (1997), S. 83-102 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Constant pressure constant temperature molecular dynamics method is employed to investigate the atomistic scale dynamics of a model Bisphenol A polycarbonate in the vicinity of its glass transition temperature. First, the glass transition temperature and the thermal expansion coefficients of the polymer are predicted by performing simulations at different temperatures. To explore the significance of different modes of motion, various types of time correlation functions are utilized in analyzing the trajectories. In these nanosecond scale simulations, the motion of the chain segments is found to be highly localized with little reorientation of the vectors representing these segments. Detailed analysis of trajectories and the correlation functions of the backbone dihedrals and side methyl groups indicates that they exhibit numerous conformational transitions. The activation energies of the conformational transitions obtained from the simulation are generally larger than the potential barriers for the rotations of these dihedrals, however, both show the same trend. We also have estimated the phenylene ring flip activation energy as 12.6 kcal/mol and the flip frequency as 0.77 MHz at 300 K. These values fall either fall within the range determined by various NMR spectroscopy experiments or slightly out of the range. The study shows that the conformational transitions between the adjacent dihedrals are strongly correlated. Three basic cooperative modes are identified from the simulation. They are: a positive synchronous rotation of two phenylene rings, a negative synchronous rotation of two phenylene rings, and a carbonate group rotation. Above the glass transition temperature, the large scale cooperative motions become much more significant.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1997.040060107
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  • 9
    Electronic Resource
    Electronic Resource
    A method for modeling icosahedral virions: Rotational symmetry boundary conditions (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 627-634 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present two techniques for implementing a new method of simulating an entire virion. Earlier computer simulations of a capsid protein revealed large edge effects due to the use of free standing boundaries. Because of the size of a given protomer, conventional three-dimensional periodic boundary conditions would be extremely wasteful. This would require an extremely large number of solvent molecules, and therefore would be computationally feasible for only a fragment of the entire virion. The new method employs non-space-filling computational cells in molecular modeling and molecular dynamics with the boundary conditions based on the icosahedral group. The method is general and could be used for any molecular system with a point group symmetry. With this method, the dynamical and spatial intra and interprotomer correlations can be studied at atomic levels. The technique is applicable to any virion with icosahedral symmetry. A sample calculation involving a geometry optimization of the human rhinovirus coat proteins is given to demonstrate the technique.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120513
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  • 10
    Electronic Resource
    Electronic Resource
    Fast Ewald sums for general van der Waals potentials (1997)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 1365-1370 
    Details
    ISSN: 0192-8651
    Keywords: Ewald ; van der Wares ; Coulomb ; periodic summary conditions ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations.   © 1997 by John Wiley & Sons, Inc.   J Comput Chem 18: 1365-1370, 1997
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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