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  • 1
    Electronic Resource
    Electronic Resource
    Comment on "A theoretical stochastic model for the A+1/2B2→O reaction'' [J. Chem. Phys. 98, 10017 (1993)] (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 855-856 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We examine an approximate theory for the A+1/2B2→O surface reaction presented by Mai et al. [J. Chem. Phys. 98, 10017 (1993)]. This theory predicts kinetic oscillations in the vicinity of a kinetic phase transition. We show, using Monte Carlo simulations, that these oscillations are an artifact of the approximations in the theory. We demonstrate that these approximations fail near the phase transition. The theoretically predicted onset of oscillations actually corresponds to the position of the kinetic phase transition.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468091
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  • 2
    Electronic Resource
    Electronic Resource
    Adsorption kinetics of chemisorption by surface abstraction and dissociative adsorption (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 289-300 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The kinetics of diatomic molecules adsorbing onto single-crystal surfaces is considered when this process can occur by a combination of dissociative adsorption and surface abstraction. The latter process adsorbs one atom on the surface and scatters the other from the surface. This combination of adsorption mechanisms controls the adsorption of fluorine on silicon surfaces [Y. L. Li et al., Phys. Rev. Lett. 74, 2603 (1995); J. A. Jensen et al., Science 267, 493 (1995)]. The effects of a variety of phenomena on the adsorption kinetics are explored, including surface diffusion, adlayer ordering due to adsorbate–lateral interactions, and the existence of weakly bound physiosorbed precursor states. When possible, exact expressions characterizing the adsorption kinetics are derived. Otherwise, approximate expressions are derived and compared with Monte Carlo simulations. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473194
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  • 3
    Electronic Resource
    Electronic Resource
    Kinetics of hard sphere and chain adsorption into circular and elliptical pores (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 4379-4387 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Transport of molecules through microporous crystals can be influenced by transport limitations at the mouths of pores. In the limit of high temperatures, the kinetics of adsorption into micropores is dominated by steric effects. To assess the role of molecular shape and pore size on pore mouth adsorption kinetics, discontinuous molecular dynamics has been used to simulate a variety of hard-sphere molecules adsorbing into slit, circular, and elliptical pores. Particular attention has been given to pores with length scales similar to zeolites. By simulating a range of straight chain, branched, and cyclic molecules, the selectivities that can arise due to differences in adsorption kinetics as functions of molecular size and shape have been probed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1288126
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  • 4
    Electronic Resource
    Electronic Resource
    Brownian dynamics simulation of the motion of a rigid sphere in a viscous fluid very near a wall (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 9268-9278 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Total Internal Reflection Microscopy (TIRM) is an experimental technique that allows the potential energy profile of a colloidal particle above a plate to be determined from the particle's observed Brownian motion. We have used Brownian Dynamics (BD) simulations to numerically simulate TIRM experiments. We show that a careful treatment of the position dependence of the colloidal particle's mobility near the plate is vital to performing realistic simulations. These simulations enable us to systematically study the effect of experiment duration, data sampling methods, and physical parameters of the suspended colloid on the accuracy of potential energy profiles determined via TIRM. We also present an analytical theory to predict the range of energies reliably probed by TIRM experiments. This theory provides simple guidelines for the design and optimization of future TIRM experiments. Finally, we have used BD simulations to investigate the use of radiation pressure and the effects of experimental noise in TIRM experiments. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1320829
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  • 5
    Electronic Resource
    Electronic Resource
    Influences of concerted cluster diffusion on single-file diffusion of CF4 in AlPO4-5 and Xe in AlPO4-31 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 817-824 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Traditional models of single-file diffusion in zeolites assume that adsorbate diffusion mechanisms at high and dilute pore loadings are identical. Atomistic models of single file systems, in contrast, have shown that clusters of adsorbed molecules can diffuse via concerted motions that are not available to individual adsorbates. We report molecular dynamics simulations of CF4 clusters in AlPO4-5 and Xe clusters in AlPO4-31. We have used these simulations to characterize the diffusion and dissociation mechanisms and rates of these clusters as a function of temperature and cluster size. We have also used our MD results to parametrize coarse-grained models of adsorbed cluster dynamics. Using kinetic Monte Carlo simulations of our coarse-grained models, we have simulated pores containing hundreds of interacting clusters on microsecond time scales. These simulations offer the first opportunity to examine single-file diffusion in models that accurately account for the existence of concerted cluster diffusion. Our simulations show that concerted cluster motions make large contributions to single-file mobilities. The deviations of the computed single-file mobilities from the well-known result for hard sphere diffusion are discussed, as are the implications of using the latter model to interpret experimental measurements of single-file diffusion. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480610
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  • 6
    Electronic Resource
    Electronic Resource
    A generalized surface hopping method (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 7702-7710 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a method that allows the mixed quantum-classical dynamics of a system containing both bound and continuum quantum states to be simulated using a surface hopping method. In the limit where the quantum wave function is made up of only contributions from the continuum, this method reduces to mean-field (Ehrenfest) dynamics. We demonstrate the new technique by simulating a simple model of a quantum wave packet colliding with an adsorbed particle on a solid surface. By calculating the mixed quantum-classical evolution of this problem with both mean-field dynamics and our generalized surface hopping scheme and comparing these results to fully quantum solutions, we show that the surface hopping approach can avoid some of the inaccuracies that are common features of mean-field calculations. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477416
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  • 7
    Electronic Resource
    Electronic Resource
    Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5 (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 4384-4389 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have used molecular simulations to examine the diffusion of Ne, Ar, Kr, Xe, CH4, CF4, CCl4, SF6, SnCl4, and SnBr4 in the molecular sieve AlPO4-5, both as single species and as coadsorbed mixtures. Single adsorbed species exhibit a transition from normal to single-file diffusion as a function of increasing adsorbate size. In addition to normal and single-file diffusion, coadsorbed mixtures exhibit a qualitatively new diffusion mode in which one species performs normal diffusion while the other undergoes single-file diffusion. We discuss the prospects for experimental verification of this phenomenon, and present measurements of the loading dependence of diffusion rates during the dual-mode diffusion of Ne/CF4 mixtures. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474779
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  • 8
    Electronic Resource
    Electronic Resource
    Comment on "Constant temperature molecular dynamics simulations by means of a stochastic collision model. II. The harmonic oscillator'' [J. Chem. Phys. 104, 3732 (1996)] (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 1646-1647 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473974
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  • 9
    Electronic Resource
    Electronic Resource
    Response to "Comment on ‘Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5' " [J. Chem. Phys. 109, 5691 (1998)] (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 5693-5694 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present results from molecular dynamics simulations of single CF4 molecules diffusing in AlPO4-5 pores. The single particle diffusivities measured in these simulations are substantially smaller than the diffusivities that can be extrapolated from available experimental data. We also re-examine our previous smart Monte Carlo simulations of the dual-mode diffusion of Ne and CF4 in AlPO4-5. These results provide conclusive evidence that the presence of CF4 greatly reduces the diffusivity of Ne. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476525
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  • 10
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    Diffusion of Clusters of Atoms and Vacancies on Surfaces and the Dynamics of Diffusion-Driven Coarsening (1995)
    American Physical Society
    Details
    Publication Date: 1995-10-23
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
    Published by American Physical Society
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