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  • 1
    Electronic Resource
    Electronic Resource
    Molecular dynamics of homogeneous nucleation in the vapor phase. I. Lennard-Jones fluid (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8451-8462 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics computer simulation was carried out to investigate the dynamics of vapor phase homogeneous nucleation at the triple point temperature under supersaturation ratio 6.8 for a Lennard-Jones fluid. To control the system temperature, the 5000 target particles were mixed with 5000 soft-core carrier gas particles. The observed nucleation rate is seven orders of magnitude larger than prediction of a classical nucleation theory. The kinetically defined critical nucleus size, at which the growth and decay rates are balanced, is 30–40, as large as the thermodynamically defined value of 25.4 estimated with the classical theory. From the cluster size distribution in the steady state region, the free energy of cluster formation is estimated, which diminishes the difference between the theoretical prediction and the simulational result concerning the nucleation rate. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477509
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular dynamics of homogeneous nucleation in the vapor phase. II. Water (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8463-8470 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Homogeneous nucleation process in the vapor phase of water is investigated with a molecular dynamics computer simulation at 350 K under supersaturation ratio 7.3. Using a method similar to Lennard-Jones fluid (Part I), the nucleation rate is three orders of magnitude smaller than prediction of a classical nucleation theory. The kinetically defined critical nucleus size is 30–45, much larger than the thermodynamically defined value of 1.0 estimated with the classical theory. Free energy of cluster formation is estimated from the cluster size distribution in steady state time region. The predicted nucleation rate with this free energy agrees with the simulation result. It is concluded that considering the cluster size dependence of surface tension is very important. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477510
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  • 3
    Electronic Resource
    Electronic Resource
    Evaporation and condensation at a liquid surface. I. Argon (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 7904-7911 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics computer simulations were carried out to investigate the dynamics of evaporation and condensation for argon at the temperature of 80 and 100 K. From the decrease of the survival probability of vapor molecules, the ratio of self reflection to collision is estimated to be 12%–15%, only weakly dependent on the temperature. This suggests that argon vapor molecules are in the condition of almost complete capture, and the condensation is considered to be a barrierless process. The total ratio of reflection which is evaluated with the flux correlation of condensation and evaporation is 20% at both temperature. The difference between these two ratios of reflection is ascribed to a phenomenon that vapor molecules colliding with the surface drive out other liquid molecules. This molecule exchange at the surface is as important as the self-reflection, and the conventional picture of condensation as a unimolecular chemical reaction is not appropriate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468216
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  • 4
    Electronic Resource
    Electronic Resource
    Evaporation and condensation at a liquid surface. II. Methanol (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 7912-7917 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rates of evaporation and condensation of methanol under the vapor–liquid equilibrium condition at the temperature of 300 and 350 K are investigated with a molecular dynamics computer simulation. Compared with the argon system (reported in part I), the ratio of self-reflection is similar (∼10%), but the ratio of molecule exchange is several times larger than the argon, which suggests that the conventional assumption of condensation as a unimolecular process completely fails for associating fluids. The resulting total condensation coefficient is 20%–25%, and has a quantitative agreement with a recent experiment. The temperature dependence of the evaporation–condensation behavior is not significant.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468217
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  • 5
    Electronic Resource
    Electronic Resource
    Deformation of ionic polymer gels by electric fields (1992)
    s.l. : American Chemical Society
    Macromolecules 25 (1992), S. 5504-5511 
    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/ma00046a058
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  • 6
    Electronic Resource
    Electronic Resource
    Liquid–vapor interface of water–methanol mixture. I. Computer simulation (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 1464-1472 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results of molecular dynamics computer simulation are presented for liquid–vapor interface of water–methanol mixture of various compositions at room temperature. The composition dependence of calculated surface tension is typical of aqueous solutions of organic compounds. The outermost surface layer is saturated with methanol even at low bulk concentrations of methanol. The density profile of each component seems oscillatory at some compositions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464310
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  • 7
    Electronic Resource
    Electronic Resource
    Molecular orientation near liquid–vapor interface of methanol: Simulational study (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2398-2407 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Computer simulations with molecular dynamics technique were carried out to investigate properties of liquid–vapor interface of methanol for a wide temperature range of 160–350 K. The estimated surface excess thermodynamic quantities, especially surface entropy, are characteristic of strongly hydrogen-bonding liquids, but the density profile resembles that of simple fluids. Orientational structuring near the surface was also studied, and one apparent tendency, much stronger than that of water, was observed; the methanol molecule projects its methyl group toward the vapor phase. This orientational ordering can be understood as a result of putting a hydrophobic methyl group outside of liquid phase to maximize the number of hydrogen bonds near the surface for energetical stabilization. A considerable part of the thermodynamic anomaly is due to this orientational ordering. Since the electric dipole is almost parallel to the surface in this orientation, the calculated surface potential is quite small, about −30 mV at room temperature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455982
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  • 8
    Electronic Resource
    Electronic Resource
    Transient electric birefringence of colloidal particles immersed in shear flow. I. Approximate calculations from low fields to high fields under the action of a rectangular pulse and a reversing pulse (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 4750-4757 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational diffusion equation for rotational ellipsoidal particles in solution has been approximately solved when the solute particles oriented by a shear flow are acted on by a rectangular and reversing electric pulse along the direction of the velocity gradient of flow. The angular distribution function is obtained up to the fourth order for an electric field and/or a hydrodynamic field, and it is used in order to calculate the birefringence and the extinction angle. A similar calculation is performed for the process in which the solute is returning to a steady state influenced by a shear flow after an electric field is suddenly removed. Furthermore, the equations for the intensities of light transmitted through the analyzer are shown in two cases. One is when the polarizer is oriented at 0°, and the other is when the polarizer is oriented at 45° with the direction of the electric field. The intensity at low fields in the latter case (45°) is expressed by the sum of a term of the square of the hydrodynamic field and a term of the square of the electric field. The intensity in the former case (0°), to the first order, is proportional to a hydrodynamic field; to the second order, it is proportional to the product of the hydrodynamic field and the square of the electric field. The initial slope of the intensity change for the buildup, reverse, or decay process in the former case (0°) is a function of the axial ratio and the electric property of the solute, even at low fields.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462786
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  • 9
    Electronic Resource
    Electronic Resource
    Erratum: Molecular orientation near liquid–vapor interface of methanol [J. Chem. Phys. 90, 2398 (1989)] (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7782-7782 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461358
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  • 10
    Electronic Resource
    Electronic Resource
    Study on liquid–vapor interface of water. I. Simulational results of thermodynamic properties and orientational structure (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3233-3245 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations have been carried out for liquid–vapor interface of water and also of Lennard-Jones system. Surface tension and surface excess energy are calculated, from which surface excess entropy is evaluated. These thermodynamic quantities suggest the existence of some liquid-structural change near the surface of water, which is not seen in Lennard-Jones system. For water, orientational structuring near the surface is studied and two types of orientation are found. In the vapor side, a water molecule has a tendency of projecting one hydrogen atom toward the vapor, and in the liquid side, a molecule prefers to lie down on the surface with both hydrogen atoms slightly directed to the liquid. From these results, surface potential χ can be evaluated to be about +0.16 V at T=300 K, which confirms recent experimental results. The ellipticity coefficient is also discussed and the assumption often used in analysis of experimental results of ellipsometry is found to be inadequate for water due to the structural change. These observed orientational orderings are qualitatively consistent with results of molecular theory of surface recently developed and also with simulational results of water near hydrophobic walls.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453919
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