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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Macromolecules 25 (1992), S. 3435-3438 
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2269-2271 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We located the melting line of the Yukawa system by determining the free energy of both fluid and solid phases by computer simulations. At the high densities the fluid freezes into a body-centered-cubic (bcc) solid, whereas for low densities it freezes into a face-centered-cubic (fcc) solid. For both the bcc-fluid and the fcc-fluid part of the melting line two coexistence points were determined. We observed that the relative root-mean-square displacement in the solid (Lindeman ratio) varies considerably along the melting line. At the bcc-fluid part of the melting line the Lindeman ratio equals 0.19, whereas at the fcc-solid part of the melting line it is smaller than 0.16.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7570-7575 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present an accurate new method to compute absolute free energies of molecular solids by computer simulations. As a first application, we computed the thermodynamic phase transition between the fluid phase and the orientational disordered solid β phase of nitrogen at 300 K, using a well tested pair potential. The computed coexistence pressure and the volume change coincides within the error margins with the experimental values. The coexistence volume differed by 2% from the experimental value. To our knowledge these results constitutes the first numerical calculation of the thermodynamic stability for a model of a realistic molecular solid.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 2477-2483 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report a numerical simulation of the phase diagram of a simple model for membrane proteins constrained to move in a plane. In analogy with the corresponding three-dimensional models, the liquid–gas transition becomes metastable as the range of attraction decreases. Spontaneous crystallization happens much more readily in the two-dimensional models rather than in their three-dimensional counterparts. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 2941-2944 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We propose an extension of the law of corresponding states that can be applied to systems—such as colloidal suspensions—that have widely different ranges of attractive interactions. We argue that the "reduced" second virial coefficient is a convenient parameter to quantify the effective range of attraction. Knowledge of the pair-potential alone allows one to estimate the relative location of the liquid–vapor and solid–fluid coexistence curves. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10034-10041 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo simulations are used to study two-dimensional hard rod fluids consisting of spherocylinders confined to lie in a plane. The phase behavior is mapped out as a function of the aspect ratio (L/D) of the particles, from the hard disc limit at one extreme (L/D=0) to the thin hard needle limit at the other (L/D=∞). For long rods, a 2D nematic phase is observed at high density in which the orientational correlation functions decay algebraically, indicating that the phase does not possess true long range orientational order. The simulation data indicate that the transition from this phase to the low density isotropic phase is continuous, via a Kosterlitz–Thouless disclination unbinding type mechanism, rather than first order. For short rods the nematic phase disappears so that, on expansion, the solid phase undergoes a first order transition directly to an isotropic phase. Although the latter phase is globally isotropic, we find evidence for strong local positional and orientational correlations between the particles. Where possible, the simulation results are compared and contrasted to experimental, simulation and theoretical data for other two-dimensional liquid crystalline systems. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1501-1510 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We compute the melting curve of n-octane using Molecular Dynamics simulations with a realistic all-atom molecular model. Thermodynamic integration methods are used to calculate the free energy of the system in both the crystalline solid and isotropic liquid phases. The Gibbs–Duhem integration procedure is used to calculate the melting curve, starting with an initial point obtained from the free energy calculations. The calculations yield quantitatively accurate results: in the pressure range of 0–100 MPa, the calculated melting curve deviates by only 3 K from the experimental curve. This deviation falls just within the range of uncertainty of the calculations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 9869-9875 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fluid–fluid phase separation in a simple model for a colloid dispersed in a solution of stiff rodlike polymers is studied by means of Gibbs ensemble Monte Carlo simulations. The fluid–solid transition for this model is computed using first-order perturbation theory. The phase diagrams clearly show that a stable critical point is not possible for polymer lengths smaller than 30% of the colloidal particle diameter. At very large rod length, the fluid coexistence curve can be derived directly from the hard-sphere equation of state. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 3179-3189 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the observation of a purely entropic demixing transition in a three-dimensional binary hard-core mixture by computer simulations. This transition is observed in a lattice model of a binary hard-core mixture of parallel cubes provided that the size asymmetry of the large and small particles is sufficiently large (≥3, in the present case). In addition, we have performed simulations of a single athermal polymer in a hard-core solvent. As we increase the chemical potential of the solvent, we observe a purely entropy-driven collapse of the polymer: the scaling of the radius of gyration Rg of the polymer with the number of segments N changes from that of a polymer in a good solvent to that of a collapsed polymer. Both for the study of the hard-core demixing and of the polymer collapse, it was essential to use novel collective Monte Carlo moves to speed up equilibration. We show that in the limit σ1/σ2→0, the pair distribution function for an off-lattice binary hard-core mixture of parallel cubes with side lengths σ1 and σ2 diverges at contact for the large particles. For the lattice system, we calculated the pair distribution functions g(r) up to the fourth virial coefficient. The difference in g(r) at contact for a binary system and a pure system at the same packing fraction gives a rough criterion, whether the mixture phase separates.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 96 (1992), S. 3942-3948 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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