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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10350-10357 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble for a system at constant total energy, linear and angular momenta. By combining the parallel tempering technique with molecular dynamics methods, we develop a hybrid method to overcome quasiergodicity and to extract both equilibrium and dynamical properties from Monte Carlo and molecular dynamics simulations. Several thermodynamic, structural, and dynamical properties are investigated for LJ38, including the caloric curve, the diffusion constant and the largest Lyapunov exponent. The importance of insuring ergodicity in molecular dynamics simulations is illustrated by comparing the results of ergodic simulations with earlier molecular dynamics simulations. © 2000 American Institute of 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 116 (2002), S. 2642-2649 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The collapse of Lennard-Jones homopolymers is investigated by means of Monte Carlo simulations and the inherent structure/superposition approach, with special emphasis on finite size effects. At thermal equilibrium, the polymers undergo a series of phase changes from the zero temperature folded state to a coexistence state, a molten globule state, the coil state, and finally to a high-temperature "soft" state where the bond lengths vary significantly from their equilibrium value. The correlation between the thermodynamic characteristics of the polymers and those of clusters is interpreted in terms of the energy landscapes of the two systems. © 2002 American Institute of Physics.
    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 114 (2001), S. 7312-7329 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate the thermodynamic behavior of quantum many-body systems using several methods based on classical calculations. These approaches are compared for the melting of Lennard-Jones (LJ) clusters, where path-integral Monte Carlo (PIMC) results are also available. First, we examine two quasiclassical approaches where the classical potential is replaced by effective potentials accounting for quantum corrections of low order in (h-dash-bar). Of the Wigner–Kirkwood and Feynman–Hibbs effective potentials, only the latter is found to be in quantitative agreement with quantum simulations. However, both potentials fail to describe even qualitatively the low-temperature regime, where quantum effects are strong. Our second approach is based on the harmonic superposition approximation, but with explicit quantum oscillators. In its basic form, this approach is in good qualitative agreement with PIMC results, and becomes more accurate at low temperatures. By including anharmonic corrections in the form of temperature-dependent frequency shifts, the agreement between the quantum superposition and the PIMC results becomes quantitative for the caloric curve of neon clusters. The superposition method is then applied to larger clusters to study the influence of quantum delocalization on the melting and premelting of LJ19, LJ31, LJ38, and LJ55. The quantum character strongly affects the thermodynamics via changes in the ground state structure due to increasing zero-point energies. Finally, we focus on the lowest temperature range, and we estimate the Debye temperatures of argon clusters and their size variation. A strong sensitivity to the cluster structure is found, especially when many surface atoms reorganize as in the anti-Mackay/Mackay transition. In the large size regime, the Debye temperature smoothly rises to its bulk limit, but still depends slightly on the growth sequence considered. © 2001 American Institute of Physics.
    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 115 (2001), S. 9627-9636 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have systematically investigated the effect of anharmonicity on the equilibrium properties of systems with a complex potential energy surface. Anharmonicities are modeled by the temperature dependence of the harmonic frequencies {νi} near a stationary point of the PES. The low-temperature behavior is described by a simple thermal expansion ν(i)(β)=ν0(i)[1−α1(i)/β+α2(i)/2β2+(centered ellipsis)], where the coefficients {αj(i)} are obtained from perturbation theory. Using a simple diagrammatic representation, we give the complete expressions for the first two coefficients α1 and α2 in terms of derivatives of the potential. This approach is illustrated for the example of a bulk Lennard-Jones system of 32 particles, in both the solid and the liquid states. We also determine the anharmonic frequencies from reversible-scaling Monte Carlo simulations, which appear particularly well suited to this problem. As an example, we have studied a model biopolymer that exhibits significant first and second order anharmonicities. To show the importance of treating anharmonicities properly, we have calculated the caloric curve (heat capacity) of the quantum Ne13 cluster in both the classical and quantum regimes. For this calculation we have used a superposition approximation and exact anharmonic classical corrections to second order in perturbation theory. When every vibrational mode of each inherent structure is treated separately, we find good agreement between our results and previous quantum Monte Carlo calculations.© 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 112 (2000), S. 2888-2908 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The thermodynamics of sodium clusters is investigated by means of a classical empirical potential and a simple quantal tight-binding model. Neutral and singly charged clusters of sizes ranging from 8 to 147 atoms are considered. A very particular attention is paid to the optimization and sampling problems. We determine the lowest-energy structures (global minima) with the "basin-hopping" technique, and the finite-temperature simulations are improved by using the "q-jumping" method and put together with the multiple histogram method. The clusters geometries may be very different on the model used, but also on the ionic charge, up to the size of about 40 atoms. The thermodynamical analysis is performed near the solid–liquid transition by calculating the complete calorific curves (heat capacities) as well as some microscopic parameters to probe the dynamics on the energy landscapes, including the spectra of isomers found by periodic quenching, isomerization indexes and the Lindemann parameter δ. Up to the largest sizes, we find that the heat capacity generally displays several features within the two models, although structural differences in the lowest-energy isomers usually induce different calorific curves. These premelting phenomena are characteristic of isomerizations taking place in a limited part of the configuration space. The thermodynamics appears to be directly related to the lowest-energy structure, and melting by steps is favored by the presence of defects on its surface. We estimate the melting temperatures Tmelt(n) and latent heats of melting L(n), and we observe two very different behaviors of their variations with the size n. Below about 75 atoms, both Tmelt and L exhibit strong non-monotonic variations typical of geometric size effects. This "microscopic" behavior is caused by the dominating premelting effects, and is replaced by a more "macroscopic" behavior for sizes larger than about 93 atoms. The premelting phenomena become there less important, and the melting process is much like the bulk solid–liquid phase transition rounded by size effects. The continuous variations displayed by the melting temperature are the only remains of cluster size effects. The models used are discussed and criticized on the basis of the similarities and discrepancies between their predictions and the experimental data. © 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 113 (2000), S. 1315-1317 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using standard classical molecular dynamics, we calculate the complete caloric curves of various metallic, ionic, or van der Waals clusters of different sizes. The apparent melting temperature is shown to be shifted to upper values as the simulation length τ is decreased. The shift ΔTmelt roughly scales as Nα/τβ, where N is the number of particles, α is about 0.6, and β is about 2.1. © 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 108 (1998), S. 6861-6867 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The chaotic dynamics in Lennard-Jones microclusters is revisited for sizes ranging from 3 to 147 monomers. We calculate the largest Liapunov exponent λ in classical molecular dynamics simulations at several total energies, carefully looking at the convergence of λ. Contrary to previous results, no evidence for any distinct signature of the solid-liquid phase transition is found in the variations of λ versus E for clusters smaller than 38 atoms (except LJ3). Larger clusters with 38, 55 and 147 atoms undergo a clear but continuous increase of λ above the freezing energy. This increase occurs simultaneously with a drop in the kinetic temperature between the freezing and melting energies. Hence dynamical coexistence appears to smooth the strong variations of λ near melting. © 1998 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 111 (1999), S. 4650-4658 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of (N2)n clusters is investigated up to the size of several hundred molecules with means of electron diffraction experiments and numerical simulations. The comparison relies on the calculated diffraction patterns. The structures extracted numerically are obtained with a global optimization procedure. Two transformations are observed. The first one is the transition from polyicosahedral to multilayer icosahedral. It is seen from simulations to occur near the crossover size n*∼40 molecules, but is hardly seen in the experiment. The second one is the transition from icosahedral to cubic. In this case, both approaches indicate a crystalline crossover size nc located near 150–200 molecules. However, while the structures resulting from global optimization clearly show the enhanced stability of perfect cubic structures at zero temperature above nc, the information obtained from experimental diffraction functions at finite temperature and pressure exhibits a more progressive appearance of the crystalline features. This suggests the presence of significant defects in the real structure of nitrogen molecular clusters as they undergo their transformation toward the bulk face-centered-cubic geometry. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 9
    ISSN: 0248-4900
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology
    Type of Medium: Electronic Resource
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  • 10
    ISSN: 0167-0115
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Medicine
    Type of Medium: Electronic Resource
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