Library

X
You have 0 saved results.
Mark results and click the "Add To Watchlist" link in order to add them to this list.
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Nonequilibrium molecular dynamics calculation of self-diffusion in a non-Newtonian fluid subject to a Couette strain field (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2149-2158 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations have been performed on a simple fluid in the non-Newtonian regime in order to study the nature of diffusion in the presence of shear stress. The nonequilibrium molecular dynamics (NEMD) sllod algorithm is used to generate a homogeneous boundary driven Couette flow. The elements of the tensor of diffusion coefficients have been evaluated by three different routes: through Einstein relations with the corresponding elements of the tensor of molecule displacements, through Green–Kubo expressions involving tensor of momentum autocorrelation functions and cross-correlation functions, and by utilizing an NEMD color field method. All three routes to the tensor of diffusion coefficients are shown to yield consistent results. A simple spherically symmetric Lennard-Jones fluid at its triple point was used in the simulation study. We find that in a Couette strain field of sufficiently large strain rate, diffusion in all directions is enhanced substantially. We propose and verify a new asymptotic relationship between the diagonal elements of the tensor of diffusion coefficients and the strain rate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459886
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    A general solution of the molecular Ornstein–Zernike equation for spheres with anisotropic adhesion and electric multipoles (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 3741-3747 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the analytic solution of the molecular Ornstein–Zernike equation for a very general closure in which the direct correlation function is of the form suggested by the mean-spherical approximation for arbitrary multipolar interactions and the total correlation function contains terms that arise in the Percus–Yevick approximation for spheres with anisotropic surface adhesion. In addition to generalizing several earlier analyses of special cases of this closure, the solution presented here contains new simplifying insights that reduce the complexity of the resulting algebraic equations. A special case of the analysis is described to illustrate the method of solution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457832
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Nonequilibrium molecular dynamics calculation of the shear viscosity of liquid water (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6391-6398 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The shear viscosity, pressure, and configurational (SPC) internal energy of liquid water at four densities along the 303.15 K isotherm are calculated using nonequilibrium molecular dynamics. The interaction between the water molecules is modeled by the SPC pair potential of Berendsen and co-workers. The simulation results are compared with experimental data at the same temperatures and densities. The shear viscosity is found to be approximately 50% lower than the experimental results but has a similar slope as a function of density. The results for the full SPC potential are compared to those of a model fluid whose pair potential is obtained by setting the electrostatic part of the SPC interaction to zero. The results for the shear viscosity are remarkably similar to those of SPC water, suggesting that the electrostatic interactions make a very small contribution to the viscosity for this fluid.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455407
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Comment on: Molecular simulation of water along the liquid–vapor coexistence curve from 25 °C to the critical point (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 864-865 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In an earlier paper [J. Chem. Phys. 93, 7355 (1990)], de Pablo et al. reported Gibbs ensemble Monte Carlo (GEMC) simulations of SPC water with long-range intermolecular interactions computed using the Ewald summation method. The coexistence curve of SPC water was obtained from 25 to 300 °C. We report new simulations with a slight modification of the SPC potential to reflect the lower effective dipole moment in the vapor phase. The vapor–liquid coexistence curve is found to agree better with experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462421
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Simulation of supercritical water and of supercritical aqueous solutions (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5606-5621 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics (MD) calculations have been performed to determine equilibrium structure and properties of systems modeling supercritical (SC) water and SC aqueous solutions at two states near the critical point using the simple point charge (SPC) potential model of Berendsen et al. for water. Both thermodynamic and dielectric properties from the simulations for pure water are accurate in comparison with experimental results even though the SPC model parameters were fitted to properties of ambient water. Details of the near-critical clustering in SC water have been predicted which have not been measured to date. MD studies have also been undertaken of systems that model sodium and chloride ions and neutral argon in SC water at the same states. The first solvation shell in SC water is observed to be similar to that in ambient water, and long-range solvation structures in SC water are similar to those observed for simple SC solvents. An excess of water molecules is observed clustering around ionic solutes which behave attractively and a deficit is observed around neutral atomic solutes which behave repulsively. These results should be helpful in developing a qualitative understanding of important processes that occur in SC water.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460497
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    On the relation between the Wertheim's two-density integral equation theory for associating fluids and Chandler–Silbey–Ladanyi integral equation theory for site–site molecular fluids (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 3325-3328 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is demonstrated that Chandler–Silbey–Ladanyi integral equation theory for the site–site molecular fluids is the limiting case of complete association of more general two-density integral equation theory for associating fluids developed by Wertheim. The analysis is presented for a site–site molecular system with any number and geometrical arrangement of the sites in the molecule and arbitrary type of the site–site pair interaction. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471094
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Na+–Cl− ion pair association in supercritical water (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9379-9387 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of supercritical electrolyte solutions with three different ion–water models are performed to study the anion–cation potential of mean force of an infinitely dilute aqueous NaCl solution in the vicinity of the solvent's critical point. The association constant for the ion pair Na+/Cl− and the constant of equilibrium between the solvent-separated and the contact ion pairs are determined for three models at the solvent critical density and 5% above its critical temperature. The realism of the aqueous electrolyte models is assessed by comparing the association constants obtained by simulation with those based on high temperature conductance measurements. Some remarks are given concerning the calculation of the mean-force potential from simulation and the impact of the assumptions involved. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470707
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Multiple time step nonequilibrium molecular dynamics simulation of the rheological properties of liquid n-decane (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 255-262 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonequilibrium and equilibrium molecular dynamics simulations are reported for a united-atom model of n-decane at a state point in the liquid phase. The viscosity calculated by our nonequilibrium molecular dynamics simulations is in good agreement with that obtained from our equilibrium molecular dynamics simulations via the Green–Kubo relation and with that obtained by Mundy et al. [J. Chem. Phys. 102, 3776 (1995)] using the same potential model at the same state conditions. Additionally, the viscosity calculated by nonequilibrium molecular dynamics is in very good agreement with experimental results for n-decane. The algorithm used for the equilibrium molecular dynamics simulations is an application to alkanes of the multitime step Nosé dynamics algorithm developed by Tuckerman and Berne. For the nonequilibrium molecular dynamics simulations, an extension of the multitime step method is derived for the nonequilibrium equations of motion describing planar Couette flow with Nosé thermostat. The contributions of the intramolecular interactions to the stress tensor and its relaxation have been analyzed; the bond stretching motions play a dominant role in the short-time behavior of the atomic stress–stress correlation. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470896
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Solution of the polymer Percus–Yevick approximation for the multicomponent totally flexible sticky two-point model of polymerizing fluid (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 3265-3267 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The analytic solution of the polymer Percus–Yevick approximation for the multicomponent version of the totally flexible sticky two-point model of Wertheim is obtained in closed form. The model consists of an n-component mixture of hard spheres with two sticky points of the type A and B randomly placed on the surface of each hard sphere. The solution of the problem has been reduced to solving a set of 5n algebraic equations. An iterative scheme of the solution of this set of equations is proposed. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470259
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Solution of the Chandler–Silbey–Ladanyi equation for the multicomponent hard-sphere site–site molecular fluid: Percus–Yevick approximation (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 2011-2019 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The analytical solution of the Chandler–Silbey–Ladanyi Percus–Yevick (CSL-PY) approximation for multicomponent molecular site–site fluids is presented. The molecules are modeled by a collection of an arbitrary number of hard-sphere sites of any size and geometrical arrangement, provided only that all sites are in contact and the bonding distance is equal to the contact distance between the sites of the molecule. Assuming an additional approximation for the intramolecular correlation between the molecular sites not bonded directly the solution is extended to the case of flexible molecules. A closed-form analytical expression for the compressibility equation of state is derived. In the case of the linear flexible chain model polymer system, this equation of state coincides with the equation of state derived earlier [Y. C. Chiew, Mol. Phys. 70, 129 (1990)]. Comparison of the theory with computer simulation results shows that predictions of the CSL-PY theory for the compressibility pressure of the star polymer system is fairly accurate, while the structural predictions for linear chain n-mers are quantitatively accurate only for the systems of dimers. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472069
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...