A molecular dynamics study of the CO[sub 2]/NaCI(001) system

Vigiani, Alessandro; Cardini, Gianni; Schettino, Vincenzo
April 1997
Journal of Chemical Physics;4/1/1997, Vol. 106 Issue 13, p5693
Academic Journal
Presents a molecular dynamics study of the adsorption of carbon dioxide on sodium chloride. Inclusion of short-range Buckingham atom-atom and charge-charge terms for the molecule-molecule interaction and Lennard-Jones for the molecule-substrate interactions; Discussion of structure of the adlayer as a function of temperature in terms of various distribution functions.


Related Articles

  • Kinetic theory of gas separation in a nanopore and comparison to molecular dynamics simulation. ten Bosch, A. // Journal of Chemical Physics;2/22/2005, Vol. 122 Issue 8, p084711 

    Kinetic mesoscopic theory derived from an atomistic model is applied to study permeation and separation of gases in a single rectangular pore. The goal is to judge the analytical method against the results of molecular dynamics simulation and to demonstrate the ease and relevance of analytical...

  • A quasiclassical trajectory study of H+Co[sub 2]: Angular and translational distributions, and OH... Bradley, Kimberly S.; Schatz, George C. // Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8464 

    Presents a quasiclassical trajectory study of the reaction of hydrogen atoms with carbon dioxide. Emphasis on product angular and translational distributions; Potential surface developed based on modifications of a full dimensional empirical HCO2 potential surface; Lifetime comparable to the...

  • Transfer of a pollutant molecule through a water film on a single crystal surface. Marmier, A.; Hoang, P.N.M.; Girardet, C.; Lynden-Bell, R.M. // Journal of Chemical Physics;9/15/1999, Vol. 111 Issue 11, p4862 

    Focuses on the transfer of a carbon dioxide molecule from the gas phase through a thin liquid water film supported on ionic single crystal surfaces of sodium chloride and magnesium oxide. Free energy profile for the carbon monoxide; Use of a constrained molecular dynamics technique to evaluate...

  • Structure and dynamics of carbon dioxide clusters: A molecular dynamics study. Cardini, Gianni; Schettino, Vincenzo; Klein, Michael L. // Journal of Chemical Physics;4/15/1989, Vol. 90 Issue 8, p4441 

    Molecular dynamics calculations have been used to explore the structure and dynamics of clusters of carbon dioxide, ranging in size up to 164 molecules. The most detailed calculations have been carried out around T=90 K with a view to interpreting the results of infrared data on clusters...

  • Dynamics of collision-induced desorption: Ar-Xe/Pt(111). Kulginov, D.; Persson, M.; Rettner, C.T. // Journal of Chemical Physics;2/22/1997, Vol. 106 Issue 8, p3370 

    Focuses on the collision-induced desorption (CID) of xenon from platinum by hyperthermal argon atoms striking the surface. Combination of extensive molecular beam experiments with molecular dynamics calculations; Characterization of the CID process with respect to incidence energy, angle and...

  • A reexamination of the hydrophobic effect: Exploring the role of the solvent model in computing... Young, William S.; Brooks III, Charles L. // Journal of Chemical Physics;6/8/1997, Vol. 106 Issue 22, p9265 

    Discusses the use of molecular dynamics simulations to examine the role of explicit electronic polarization on the computed potential of mean force for methane-methane association in water. Calculations using the same simulation protocol with different water models; Isolation of the effects...

  • Structure and predicted near edge x-ray absorption fine structure spectra for the surface of liquid formamide from molecular-dynamics simulation. Wojcik, Mark C.; Hermansson, Kersti; Siegbahn, Hans O. G.; Siegbahn, Hans O.G. // Journal of Chemical Physics;8/22/2000, Vol. 113 Issue 8 

    A modification of an existing model for formamide interactions in the liquid phase makes it possible to study the bulk liquid and its free surface at conditions near the triple point, i.e., 300 K and essentially zero pressure, by (MD) molecular-dynamics simulation. Density profiles and...

  • Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces. Fahdzi Muttaqien; Yuji Hamamoto; Kouji Inagaki; Yoshitada Morikawa // Journal of Chemical Physics;7/21/2014, Vol. 141 Issue 3, p1 

    We studied the dissociative adsorption of CO2 to CO + O on the Cu(111), Cu(221), Cu(211), and Cu(11 5 9) surfaces by using state-of-the-art density functional theory (DFT) within a generalized gradient approximation (GGA) and van der Waals density functional (vdW-DF) calculations. The activation...

  • Dipole moment of water clusters and the greenhouse effect. Vostrikov, A. A.; Dubov, D. Yu.; Drozdov, S. V. // Technical Physics Letters;Mar2008, Vol. 34 Issue 3, p221 

    The dipole moments of neutral water clusters (H2O) n ( n ≤ 100) have been simulated using the molecular dynamics method within the framework of the Stillinger-David polarization model. The spectral characteristics of emission from clusters have been calculated. It is shown that water...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics