Simulations of the structure and properties of amorphous silica surfaces

Chemical Engineering Science

Volumn 56, Issue 14, 2001, Pages 4205-4216

  Stallons, Jeanette M ^a   Iglesia, Enrique ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Adsorption; Diffusion; Porous media; Simulation; Surface diffusion; Transport processes

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; AMORPHOUS MATERIALS; BOROSILICATE GLASS; COMPUTER SIMULATION; DIFFUSION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; TRANSPORT PROPERTIES;

SURFACE DIFFUSION;

SILICA;

ADSORPTION; DIFFUSION; POROUS MEDIUM; SILICON DIOXIDE; TRANSPORT PROPERTY;

EID: 0035386857     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2509(01)00021-5     Document Type: Article

References (48)

1. 2 surfaces
2. Continuous random networks at the silica surface
3. Computer simulation of the adsorption of argon on the surface of titanium dioxide. 2. Amorphous Surface
4. On the computer simulation of a hydrophobic vitreous silica surface
5. On the computer simulation of a hydrophobic vitreous silica surface
6. Accurate potential energy surface for Xe/Pt(111): A benchmark gas/surface interaction potential
7. A comparative structural study of cracking catalyst, porous glass, and carbon plugs by surface and volume flows of gases
8. On the behavior of adsorption isotherms of a Lennard-Jones Gas on a disordered lattice
9. Computer simulation of physisorption on a heterogeneous surface
10. Adsorption of gases in multimolecular layers
11. Concepts in gas-surface dynamics
12. Continuum random walk simulations of diffusion and reaction in catalyst pellets
13. Empirical three-body potential for vitreous silica
14. Topological and bonding defects in vitreous silica surfaces
15. Water-induced relaxation of the vitreous silica surfaces
16. Modelling of atomic structure
17. Reliability and limitations of pulse chromatography in evaluating properties of flow systems 1. Modeling and experimental considerations
18. Applications of molecular dynamics simulations to sol-gel processing
19. Diffusion of adsorbates on metal surfaces
20. Diffusion in regular and disordered lattices
21. Computer simulation of isotropic, homogeneous, dense random packing of equal spheres
22. Modelling of phenomenon within catalyst particles
23. Effect of composition on the penetration of inert gases adsorbed onto silicate glass surfaces
24. Vitreous silica bulk and surface self-diffusion analysis by molecular dynamics
25. Adsorption and diffusion of a Lennard-Jones vapor in microporous silica
26. Transport of an adsorbing vapour in a model silica system
27. Short range structure of alkali disilicate glasses by pulse neutron total scattering
28. The structure of vitreous silica
29. Investigation of step formation in multilayer adsorption isotherms using a lattice model
30. Physical adsorption of gases on heterogeneous surfaces-Model study of the effects of simultaneous vertical and lateral interactions by Monte Carlo methods
31. Effective diffusivities in catalyst pellets: New model porous structures and transport simulation techniques
32. Simulation techniques for the characterization of structural and transport properties of catalyst pellets
33. Molecular dynamics study of tracer diffusion of argon adsorbed on amorphous surfaces
34. Diffusion on surfaces 2. Correlation of diffusivities of physically and chemically adsorbed gases
35. Adsorption of CO on the TiO2(110) surface: A theoretical study
36. A molecular dynamics calculation of the structure of sodium silicate glasses
37. Computer simulation of surface diffusion in adsorbed phases
38. Computer simulation of local order in condensed phases of silicon
39. Prediction of surface flow coefficient of adsorbed gases on porous media
40. Molecular dynamics simulation of Xe diffusion on the Si(100)-2 × 1 surface
41. Molecular dynamics simulation of silica glass
42. An analytical six-dimensional potential energy surface for dissociation of molecular hydrogen on Cu(100)
43. Molecular dynamics studies of vitreous state-simple ionic systems and silica
44. Surface diffusion of adsorbates on heterogeneous substrates
45. Concentration of hydroxyl groups on the surface of amorphous silicas