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  • 1
    Digitale Medien
    Digitale Medien
    Molecular dynamics simulation of diffusion-limited catalytic reactions (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8527-8529 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The kinetics of a bimolecular and locally catalytic-activated reaction in a liquid is investigated by molecular dynamics (MD) and compared with the results of the theoretical model by Oshanin and Blumen [J. Chem. Phys. 108, 1140 (1998)]. The MD confirms the predictions. At late times, when the substrate concentration is low, the kinetics approach a second order kinetics with an effective rate constant proportional to the concentration of active subvolumens (enzymes) and proportional to r04, where r0 is the radius of the (spherically) active subvolumens. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.477518
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  • 2
    Digitale Medien
    Digitale Medien
    Equation of state of alkanes II (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 5197-5204 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The pressure in condensed fluids of pentane and decane is calculated by molecular dynamics for temperatures from room temperature to 673 K and pressures up to 350 MPa using the anisotropic united atom (AUA) model [Toxvaerd, J. Chem. Phys. 93, 4290 (1990)], and compared with other recently published united atom models (UA). The pressure for the AUA model agrees well with experimentally obtained pressures whereas the UA model fails outside the region of moderate pressure and density. The impact of the torsion potential and the intermolecular potential on structure, thermodynamics, and self-diffusion is investigated for fluids of decanes at high and moderate densities. A time reversible and numerical stable implementation of Gauss' principle of least constraint (of bond lengths) is described in the Appendix. The constrained molecular dynamics is performed without any adjustment or rescaling of the bond lengths. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.474882
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  • 3
    Digitale Medien
    Digitale Medien
    Correlations in the liquid interfaces of simple liquids (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9763-9771 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: From molecular-dynamics simulation of liquid–liquid interface at low temperatures between two simple liquids, we determine two point correlation functions, also for the liquid–vacuum interface. True Fourier vector in-plane dependence, correlations parallel and perpendicular to the interface, susceptibilities, and surface scattering factor (in the Born approximation) are discussed. The Bhatia–Thornton transformation is generalized to inhomogeneous systems and applied. Effects of capillary waves, surface reconstruction, surface layering, and prominence of bulk structures are found and discussed. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.469940
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  • 4
    Digitale Medien
    Digitale Medien
    The liquid–liquid interface of simple liquids (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4352-4359 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Molecular-dynamics simulations of liquid–liquid interface at low temperatures between two simple liquids reveal that the interface is a sheet of vacuum between liquid slabs. Density profiles, order parameters, the pressure dependence of the gap, and the dynamics of liquid slabs, are reported. The Fowler approximation for interfacial tension γ between immiscible liquids is formulated. Contributions to γ=γaa+γab+γbb are also reported. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.470674
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  • 5
    Digitale Medien
    Digitale Medien
    Susceptibilities of liquid–vapor interface of simple liquids (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 4191-4196 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Quantities related to two-point correlation function in the inhomogeneous interfacial zone of a planar liquid–vapor interface are determined from molecular dynamics simulations for a Lennard-Jones liquid at equilibrium with its vapor at the reduced temperature kT/ε=1.0. Susceptibilities and density fluctuations in planes parallel to the interface are reported. Stabilization of the liquid slab surrounded by vapor, by an external potential, is also discussed. Qualitative agreement was found for the contribution predicted from capillary-wave theory—in contrast to the case of liquid–liquid interface at low temperature, where fully quantitative agreement was obtained. © 1996 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.472260
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  • 6
    Digitale Medien
    Digitale Medien
    Modeling of Complex Biological Systems. 2. Effect of Chain Length on the Phase Transitions Observed in Diglyceride Monolayers (1995)
    s.l. : American Chemical Society
    Langmuir 11 (1995), S. 4072-4081 
    Details
    ISSN: 1520-5827
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/la00010a072
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  • 7
    Digitale Medien
    Digitale Medien
    Molecular-dynamics simulation of homogeneous nucleation in the vapor phase (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 8913-8920 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Ten independent quenches of a gas of 40 000 Lennard-Jones particles are followed until the systems exhibit droplet growth. The cluster distributions and the kinetics are determined for the quenched quasi-equilibrium state, at the onset of nucleation and at droplet growth. All the distributions are isomorphic with the particle distribution in the equilibrium gas state and asymptotically given by simple exponentials. The kinetics show detailed balance of particles and clusters which join and which leave the successful critical nuclei. The systems exhibit chaoticlike behavior with respect to the onset of nucleation, so that only marginal changes in a system will change the onset of nucleation. © 2001 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1412608
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  • 8
    Digitale Medien
    Digitale Medien
    Equilibrium correlations in interfaces between two immiscible liquids (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 2860-2866 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Static density and concentration correlations in momentum space are determined quantitatively in molecular dynamics computer experiments on the interface between two liquid phases of a binary mixture. The interaction between spherical particles of equal sizes is modeled by 6–12 Lennard-Jones potentials. The resulting four density-density correlations are inverted to four direct correlation functions. Transformation to density-concentration variables inspired by the Bhatia–Thornton transformation and the hitherto unknown characteristic shapes of their projections, including the generalization of the Yvon–Zwanzig–Triezenberg projection, are discussed in detail; it is demonstrated that the q4 coefficient again is negative. This precludes its interpretation as a rigidity coefficient. The interfacial contributions decay rather quickly with the momentum q, becoming totally submerged by short-range bulk and bulklike fluctuations at q-values of the order of 1/5 of the q-value of the nearest-neighbor (first) peak in the scattering factor. © 2002 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1491244
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  • 9
    Digitale Medien
    Digitale Medien
    Molecular dynamics of interfaces in opposing fields (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 1928-1934 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Equilibrium binary liquid mixture below its upper critical consolute temperature, confined between opposing walls, is investigated by molecular dynamics simulations. The wall potentials are chosen strong enough to ensure that both walls are wet and therefore the interface is delocalized. The interfacial widths (W) are determined from density profiles and from order parameter profiles for a series of wall to wall distances (D). Early saturation of the width with increasing D is found already for D∼20σ and data at the other end are consistent with the theoretical prediction of linear dependence of W2 on D. Also, the error function complement is found slightly superior to the hyperbolic tangent, on the basis of a new test of consistency proposed. © 2001 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1383990
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  • 10
    Digitale Medien
    Digitale Medien
    Comment on: Reversible multiple time scale molecular dynamics (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2277-2277 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The algorithm published by M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992) is shown to be a reformulation of the molecular dynamics Leap-frog algorithm for integration of Hamilton's equation.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.465241
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