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  • 1
    Electronic Resource
    Electronic Resource
    A study of binary hard core Yukawa mixtures by molecular dynamics and the mean spherical approximation (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5121-5125 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The static bulk properties of several types of binary mixtures of hard spheres interacting through an attractive Yukawa tail are studied by molecular dynamics (MD) simulation, and the results compared with the predictions of the mean spherical approximation (MSA) using the energy, compressibility, and virial routes. For mixtures with components of equal diameter, our MD results differ significantly, under certain working conditions, from recently reported results of Monte Carlo calculations. For both these mixtures and mixtures with appreciable size mismatch, comparison with the MSA results shows that the "exact'' MD data are always more closely approximated by the energy route. These results, which are all consistent with those of a previous study of pure Yukawa fluids, show that, using the energy route, the MSA allows good description of the thermodynamic properties of binary Yukawa mixtures, even in situations departing considerably from ideality.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463834
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  • 2
    Electronic Resource
    Electronic Resource
    Properties of a hard-core fluid with a Yukawa tail studied by molecular dynamics and the mean spherical approximation (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 6984-6988 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A molecular dynamics simulation method for computing the static and dynamic properties of a hard-core fluid with a Yukawa tail is developed. The calculated static bulk properties show good agreement with the Monte Carlo results previously reported. We have also calculated the thermodynamic properties within the mean spherical approximation by the energy, compressibility, and virial routes; the "exact'' data are most closely approximated by the energy route. The computed values of the self-diffusion constant are compared with those corresponding to a hard-sphere fluid; the results are consistent with previous findings that the cohesive part of the intermolecular potential plays a significant role in reducing diffusion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462854
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular dynamics and mean spherical approximation results for symmetric nonadditive hard core Yukawa mixtures (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 560-565 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The thermodynamic properties of some symmetric hard core Yukawa mixtures with positively and negatively nonadditive diameters are studied by molecular dynamics (MD) simulation, and the results compared with the predictions of the mean spherical approximation (MSA). MSA results for the compressibility factors are obtained by taking as reference the semiempirical equation of state proposed by Gazzillo and Pastore for symmetric nonadditive hard sphere fluids. Our calculations show that the "exact'' computer simulation data are, in general, closely approximated by the MSA energy route to the thermodynamic properties. For the largest positive nonadditivity considered in this paper, some discrepancies appear between the compressibility factors obtained by MD and the MSA, but it is shown that the origin of the discrepancies lies in the hard core part of the compressibility factor rather than in the MSA theory of liquids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466973
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  • 4
    Electronic Resource
    Electronic Resource
    A molecular dynamics study of the collective correlation functions of a hard-core fluid with a Yukawa tail (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 8250-8256 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a molecular dynamics study of the collective correlation functions of a hard-core system with an attractive Yukawa tail, for various thermodynamic states in the fluid and liquid regions of the phase diagram. The results are compared with available information for hard spheres. The small-q behavior of the intermediate scattering functions indicates the propagation of sound waves, i.e., phononlike collective excitations, in the hard-core Yukawa system. The upper limit of q for these collective modes is practically independent of the thermodynamic state. The computed transverse current correlation functions show that at liquid densities the hard-core Yukawa system is able to sustain shear wave propagation above a critical q; the upper limit of q for sound waves and the lower limit for shear waves nearly coincide. All of these features are qualitatively similar to those found for hard spheres. However, there are significant quantitative differences, which reflect the influence of the attractive Yukawa tail on the dynamical behavior of the system. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472678
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  • 5
    Electronic Resource
    Electronic Resource
    A molecular dynamics study of the transport coefficients of liquid transition and noble metals using effective pair potentials obtained from the embedded atom model (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 10410-10411 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using effective pair potentials obtained from the Voter and Chen version of the embedded atom model, we carried out molecular dynamics simulations to compute the diffusion coefficients and shear viscosities of liquid Ni, Pd, Pt, Cu, Ag, and Au. The results obtained agree satisfactorily with those derived in previous studies using the full Voter and Chen potentials. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1322626
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  • 6
    Electronic Resource
    Electronic Resource
    A molecular dynamics study of the thermodynamic properties of liquid Ni using the Voter and Chen version of the embedded atom model (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 3568-3572 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the Voter and Chen version of the embedded atom model, we performed molecular dynamics simulations to compute the thermodynamic properties of liquid Ni up to 3000 K, i.e., well above the melting temperature. Our results show good general agreement with available experimental data. Comparison between simulated and experimental heat capacities requires subtraction from the latter of the electronic contribution, which for liquid transition metals is usually an order of magnitude greater than for simple metals. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476952
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  • 7
    Electronic Resource
    Electronic Resource
    Embedded atom model calculations of the diffusion coefficient of Ni impurity in liquid Al (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 9111-9112 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the embedded atom model potential for solid Ni–Al systems proposed by Voter and Chen, we performed molecular dynamics simulations to compute the diffusion coefficient of Ni impurity in liquid Al. Our results are in excellent agreement with available experimental data. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480252
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  • 8
    Electronic Resource
    Electronic Resource
    Stability of binary clusters of fullerene molecules (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 9199-9201 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using Girifalco's potential for describing the interaction between fullerene molecules, we performed molecular dynamics simulations to obtain the ground-state structures of (C70)n−x(C60)x clusters (11≤n≤22; 0≤x≤n−1). For all values of x, (C70)13−x(C60)x clusters have a closed-shell icosahedral structure that is more stable than those of neighboring (C70)n−x(C60)x clusters; and for 2≤x≤10, (C70)19−x(C60)x clusters have a double icosahedral structure that exhibits similarly enhanced relative stability for 2≤x≤9. The discrepancy between this latter result and experimental findings for ionized fullerene clusters, which suggest that [(C70)19−x(C60)x]+ is more stable than the homologous 18- and 20-member clusters for all x, is tentatively attributed to the ionization-induced alteration of the intermolecular potential. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476373
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  • 9
    Electronic Resource
    Electronic Resource
    A computer simulation study of the static structure and dynamic properties of liquid C60 using Girifalco's potential (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10711-10713 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using Girifalco's potential to describe the interaction between two C60 molecules, we performed computer simulations to analyze the static structure and dynamic properties of liquid C60, and calculated its diffusion constant and shear viscosity. Our dynamical calculations predict that this yet-unobserved liquid does not support collective phenomena. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481714
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  • 10
    Electronic Resource
    Electronic Resource
    Transport coefficients of liquid transition metals: A computer simulation study using the embedded atom model (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 5175-5176 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the Voter and Chen version of the embedded atom model, we carried out molecular dynamics simulations to compute the diffusion constants and shear viscosities of liquid Pd, Pt, Cu, Ag, and Au as representative of single-particle and collective dynamic properties, respectively. The generally good agreement between the calculated values and available experimental data is evidence that the Voter and Chen embedded atom model allows a reliable description of the dynamic properties of liquid transition metals in spite of being derived from solid-state data and the properties of the diatomic molecule. The discrepancy between the reported experimental diffusion constant of liquid Cu and the values calculated in this work, together with the consistency of these latter, suggests that the reported experimental value may be in error. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477133
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