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  • 1
    Digitale Medien
    Digitale Medien
    Evaluating free energy, enthalpy, and entropy of protonated water clusters by a grand canonical Monte Carlo simulation (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 10100-10104 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We report the results of a Monte Carlo simulation of ion clusters using the polarizable model potentials for hydronium ion and a water molecule proposed by Kozack and Jordan [J. Chem. Phys. 96, 3120 (1992); 96, 3131 (1992)]. The grand canonical Monte Carlo simulation aided by the umbrella sampling technique allows us to evaluate very efficiently the equilibrium distribution of ion clusters of various sizes. Thermochemical data of interest, such as the standard free energy, enthalpy, and entropy of protonated water clusters follow immediately from this distribution. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1312275
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  • 2
    Digitale Medien
    Digitale Medien
    Comment on "Reversible work of formation of an embryo of a new phase within a uniform macroscopic mother phase" [J. Chem. Phys. 108, 5498 (1998)] (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3769-3770 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We examine recently obtained expressions for the reversible work required to form a noncritical nucleus in a metastable vapor. We demonstrate that the expression obtained in by Debenedetti and Reiss [J. Chem. Phys. 108, 5498 (1998)] is identical to that in by Nishioka and Kusaka [J. Chem. Phys. 96, 5370 (1992)], thereby resolving the apparent contradiction between these two papers. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.479667
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  • 3
    Digitale Medien
    Digitale Medien
    On the direct evaluation of the equilibrium distribution of clusters by simulation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 9958-9964 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: An expression is derived that relates the average population of a particular type of cluster in a metastable vapor phase of volume Vtot to the probability, estimated by simulation, of finding this cluster in a system of volume V taken inside Vtot, where V(very-much-less-than)Vtot. Correct treatment of the translational free energy of the cluster is crucial for this purpose. We show that the problem reduces to one of devising the proper boundary condition for the simulation. We then verify the result obtained previously for a low vapor density limit [J. Chem. Phys. 108, 3416 (1998)]. The difficulty implicit in our recent calculation [J. Chem. Phys. 110, 5249 (1999)], in which the approach in the former was generalized to higher vapor densities, is shown to be resolved by a method already suggested in that paper. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.480349
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  • 4
    Digitale Medien
    Digitale Medien
    Identifying physical clusters in bubble nucleation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1104-1108 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We present a new approach to molecular simulation of bubble nucleation. Our approach does not involve any ad hoc criteria to define a bubble for a given instantaneous configuration of molecules. Instead, we explore the stochastic evolution of a system chosen as a small part of the liquid phase by means of an isothermal–isobaric Monte Carlo simulation aided by the umbrella sampling technique. The physical clusters relevant to nucleation, bubbles in the present case, emerge naturally as we attain a coarse-grained description of this stochastic process by introducing proper order parameters, i.e., the volume and the interaction potential of the system. Thus, the concept of cluster commonly employed to describe vapor to liquid nucleation is generalized naturally for the case of bubble nucleation. The method is applied to Lennard-Jones fluids to evaluate the free energy of bubble formation under a moderate negative pressure. The interaction potential plays a similar role to that in vapor to liquid nucleation in that it characterizes the spatial extent of the bubble. There is thus a unity in free energetics of vapor to liquid nucleation and of bubble nucleation. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.479298
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  • 5
    Digitale Medien
    Digitale Medien
    Identifying physical clusters in vapor phase nucleation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 5249-5261 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We present a new approach to cluster simulation as a step toward a molecular theory of vapor phase nucleation. This approach does not involve a cluster criterion which is commonly introduced to determine whether a given molecule in the system belongs to the vapor or to a cluster for any instantaneous configuration of molecules. Instead, the stochastic evolution of the metastable vapor phase was explored in a grand canonical Monte Carlo (MC) simulation aided by the umbrella sampling technique. The physical clusters, i.e., density fluctuations, that lead to nucleation emerge naturally as we attain a coarse-grained description of this stochastic process by introducing proper order parameters, in particular the molecular content and the potential energy of the system suitably chosen in the vapor. Our method also allows an efficient evaluation of the free energy of cluster formation as a function of these order parameters. The method was applied to a Lennard-Jones fluid at temperatures above the bulk melting point. When the physical clusters thus identified were further subjected to a molecular dynamics (MD) simulation, the system was found to evolve along a quasi-continuous trajectory while closely following the valley passing through the saddle point of the free energy surface, thereby demonstrating the relevance of these clusters in the dynamics of nucleation. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.478421
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  • 6
    Digitale Medien
    Digitale Medien
    On the direct evaluation of the equilibrium distribution of clusters by simulation. II (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 6898-6906 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We clarify some of the subtle issues surrounding the observational cluster method, a simulation technique for studying nucleation. The validity of the method is reaffirmed here. The condition of the compact cluster limit is quantified and its implications are elucidated in terms of the correct enumeration of configuration space. © 2001 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1406977
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  • 7
    Digitale Medien
    Digitale Medien
    A Monte Carlo simulation of nucleation in amphiphilic solution (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 4883-4889 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We study nucleation of amphiphilic molecules in a solvent–amphiphile binary solution by Monte Carlo simulation. The method provides detailed information on the free energetics of micelle formation. Our model, despite its simplicity, captures various aspects of real amphiphilic solutions. For example, the density profiles exhibit typical micelle structure. The free energy surface for micelle formation is in line with recent molecular dynamics simulations. From the free energy surface, we identified the critical micelle concentration (CMC), above which the free energy barrier for micelle formation is at most 6kBT for the model we study. © 2001 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1392358
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