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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Macromolecules 28 (1995), S. 4540-4547 
    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 92 (1990), S. 5463-5466 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The coexistence curve of the two-dimensional Lennard-Jones fluid has been obtained by Monte Carlo simulation in the Gibbs ensemble. The calculated vapor–liquid equilibria show that the apparent critical exponent βe has a value near that of an infinitely large system, rather than the classical value, even though the correlation length is constrained by the box size. These results are similar to those for the three-dimensional case.
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 7355-7359 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Previous work has shown that the simple point-charge (SPC) model can represent the experimental dielectric constant of water. In this work, we present results of Monte Carlo simulations of SPC water in the isothermal–isobaric (NPT) ensemble and in the Gibbs ensemble. Long-range intermolecular interactions are included in these simulations by use of the Ewald summation method. When Ewald sums are used, simulated, uniphase liquid potential energies are slightly lower (in absolute value) than those obtained for a simple spherical cutoff of the intermolecular potential. The coexistence curve of SPC water is obtained from 25 to 300°C. The critical constants of SPC water are estimated by adjusting the coefficients of a Wegner expansion to fit the difference between simulated liquid and vapor orthobaric densities; the estimated critical temperature is 314 °C and the estimated critical density is 0.27 g/cm3.
    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 116 (2002), S. 7752-7759 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a fully parametrized bead–spring chain model for stained λ-phage DNA. The model accounts for the finite extensibility of the molecule, excluded volume effects, and fluctuating hydrodynamic interactions (HI). Parameters are determined from equilibrium experimental data for 21 μm stained λ-phage DNA, and are shown to quantitatively predict the non-equilibrium behavior of the molecule. The model is then used to predict the equilibrium and nonequilibrium behavior of DNA molecules up to 126 μm. In particular, the HI model gives results that are in quantitative agreement with experimental diffusivity data over a wide range of molecular weights. When the bead friction coefficient is fit to the experimental relaxation time at a particular molecular weight, the stretch in shear and extensional flows is adequately predicted by either a free-draining or HI model at that molecular weight, although the fitted bead friction coefficients for the two models differ significantly. In shear flow, we find two regimes at high shear rate (γ(overdot)) that follow different scaling behavior. In the first, the viscosity and first normal stress coefficient scale roughly as γ(overdot)−6/11 and γ(overdot)−14/11, respectively. At higher shear rates, these become γ(overdot)−2/3 and γ(overdot)−4/3. These regimes are found for both free-draining and HI models and can be understood based on scaling arguments for the diffusion of chain ends. © 2002 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 116 (2002), S. 7225-7230 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Monte Carlo algorithm that performs a random walk in energy space has been used to study random coil–helix and random coil–beta sheet transitions in model proteins. This method permits estimation of the density of states of a protein via a random walk on the energy surface, thereby allowing the system to escape from local free-energy minima with relative ease. A cubic lattice model and a knowledge based force field are employed for these simulations. It is shown that, for a given amino acid sequence, the method is able to fold long polypeptides reproducibly. Its results compare favorably with those of annealing and parallel tempering simulations, which have been used before in the same context. This method is used to examine the effect of amino acid sequence and chain length on the folding of several designer polypeptides. © 2002 American Institute of Physics.
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 3612-3616 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new united-atom force field is proposed for α-olefins. The proposed force field is used to study vapor–liquid equilibria for pure components and binary mixtures. Results of phase equilibria simulations are found to be in good agreement with available experimental data. © 2001 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 114 (2001), S. 1727-1731 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The low-temperature phase coexistence of size-asymmetric primitive model electrolyte solutions has been investigated by means of Monte Carlo simulations. A multidimensional parallel tempering method is employed and results are analyzed by means of histogram reweighting. Coexistence curves and critical constants are determined as a function of size asymmetry, λ=σ+/σ−, from 0.05 to 1. It is found that the critical temperature and the critical density decrease as λ decreases. These trends appear to contradict available integral-equation theoretical predictions. For highly asymmetric systems, we report the formation of large chain-like and ring-like structures. These clusters are much larger than those observed in symmetric electrolytes, and they are shown to give rise to considerable finite-size effects. © 2001 American Institute of Physics.
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 2967-2972 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo simulations have been conducted to investigate the phase behavior of 2:1 hard-core electrolyte models. Two distinct cases have been considered: In the first, both bivalent cations and monovalent anions are spherical. In the second, bivalent cations are modeled as rigid dimers composed of two tangent hard spheres, each carrying a positive charge at the center. Critical temperatures and densities have been calculated as a function of the size asymmetry between positive and negative ions. The simulated critical temperature and critical density are strongly influenced by size asymmetry and by the shape of the ions. Changes in the critical constants are traced back to ground-state energy configurations of small ionic clusters. The trends observed in simulations for the critical temperature and density as a function of size asymmetry are shown to contradict the predictions of available theoretical formalisms. © 2002 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 116 (2002), S. 5419-5423 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a novel implementation of the parallel tempering Monte Carlo method in a multicanonical ensemble. Multicanonical weights are derived by a self-consistent iterative process using a Boltzmann inversion of global energy histograms. This procedure gives rise to a much broader overlap of thermodynamic-property histograms; fewer replicas are necessary in parallel tempering simulations, and the acceptance of trial swap moves can be made arbitrarily high. We demonstrate the usefulness of the method in the context of a grand-multicanonical ensemble, where we use multicanonical simulations in energy space with the addition of an unmodified chemical potential term in particle-number space. Several possible implementations are discussed, and the best choice is presented in the context of the liquid–gas phase transition of the Lennard-Jones fluid. A substantial decrease in the necessary number of replicas can be achieved through the proposed method, thereby providing a higher efficiency and the possibility of parallelization. © 2002 American Institute of Physics.
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 5954-5957 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A newly developed expanded grand-canonical formalism is applied to locate the critical point of systems of long polymeric molecules. Two polymer systems are investigated in this work; the first consists of chains in a simple cubic lattice, the second consists of bond-fluctuating molecules. For the former we simulate molecules of up to 16 000 sites, and for the latter we study molecules of up to 500 sites. These chain lengths are well above those investigated by all prior simulation studies of critical phenomena in polymer solutions. Critical parameters are determined as a function of chain length by means of field-mixing finite-size scaling techniques. Our results for the scaling behavior of the critical temperature are consistent with literature values. Our results for the scaling of the critical density, however, indicate that the corresponding critical exponent is higher than that reported by previous authors. The leading logarithmic term of the finite-chain-length correction to the critical density is confirmed by our results. © 2000 American Institute of Physics.
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