Molecular Dynamics Simulation of Interaction between Supercritical CO2 Fluid and Modified Silica Surfaces
暂无分享,去创建一个
Xiaoning Yang | Yongfa Zhu | J. Ping | Y. Qin
[1] H. Noguchi,et al. Enhancement of H2 and CH4 adsorptivities of single wall carbon nanotubes produced by mixed acid treatment , 2008 .
[2] F. Tezel,et al. Equilibrium and kinetic analysis of CO2-N2 adsorption separation by concentration pulse chromatography. , 2007, Journal of colloid and interface science.
[3] D. Thiébaut,et al. Supercritical fluid chromatography and two-dimensional supercritical fluid chromatography of polar car lubricant additives with neat CO2 as mobile phase , 2007 .
[4] Xiaoning Yang,et al. Adsorption and structure of Lennard–Jones model fluid in slit-like amorphous silica nanopores , 2007 .
[5] Y. Ling,et al. Supercritical carbon dioxide-assisted oxidative degradation and removal of polymer residue after reactive ion etching of photoresist , 2007 .
[6] Robert P. Sherman,et al. Carbon Dioxide Snow Cleaning , 2007 .
[7] S. Balasubramanian,et al. Evolution of intermolecular structure and dynamics in supercritical carbon dioxide with pressure: an ab initio molecular dynamics study. , 2007, The journal of physical chemistry. B.
[8] S. Sandler,et al. Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1: a comparative study from Monte Carlo simulation. , 2007, Langmuir : the ACS journal of surfaces and colloids.
[9] M. C. Gordillo,et al. Molecular dynamics simulation of liquid water confined inside graphite channels: dielectric and dynamical properties. , 2006, The journal of physical chemistry. B.
[10] G. Froudakis,et al. SiC nanotubes: A novel material for hydrogen storage. , 2006, Nano letters.
[11] C. Carteret. Vibrational properties of silanol group: from alkylsilanol to small silica cluster. Effects of silicon substituents. , 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[12] Xiaoning Yang,et al. Molecular dynamics simulation of dense carbon dioxide fluid on amorphous silica surfaces. , 2006, Journal of colloid and interface science.
[13] S. Balasubramanian,et al. Electron donor-acceptor interactions in ethanol-CO2 mixtures: an ab initio molecular dynamics study of supercritical carbon dioxide. , 2006, The journal of physical chemistry. B.
[14] Xiaoning Yang,et al. Molecular simulation study of adsorption and diffusion on silicalite for a benzene/CO2 mixture. , 2006, Langmuir : the ACS journal of surfaces and colloids.
[15] Alexander D. MacKerell,et al. Development of an empirical force field for silica. Application to the quartz-water interface. , 2006, The journal of physical chemistry. B.
[16] K. Gubbins,et al. Adsorption of simple gases in MCM-41 materials: the role of surface roughness. , 2006, Langmuir : the ACS journal of surfaces and colloids.
[17] M. Nakano,et al. A Molecular Simulation Study on Adsorption of Acetone/Water in Mesoporous Silicas Modified by Pore Surface Silylation , 2005 .
[18] D. Morineau,et al. Interfacial structure of an H-bonding liquid confined into silica nanopore with surface silanols , 2005 .
[19] A. Chaffee. Molecular modeling of HMS hybrid materials for CO2 adsorption , 2005 .
[20] Xiaoning Yang,et al. Structure and diffusion behavior of dense carbon dioxide fluid in clay-like slit pores by molecular dynamics simulation , 2005 .
[21] T. Sundius,et al. Theoretical models for the description of the IR frequency shifts of carbon monoxide interacting with silanol groups , 2005 .
[22] S. C. Parker,et al. Molecular dynamics simulations of the interactions between water and inorganic solids , 2005 .
[23] B Montgomery Pettitt,et al. Dynamics of water trapped between hydrophobic solutes. , 2005, The journal of physical chemistry. B.
[24] P. Gallo,et al. Computer simulation of the phase diagram for a fluid confined in a fractal and disordered porous material. , 2004, Physical review. E, Statistical, nonlinear, and soft matter physics.
[25] S. Bhatia,et al. High-pressure adsorption capacity and structure of CO2 in carbon slit pores: theory and simulation. , 2004, Langmuir : the ACS journal of surfaces and colloids.
[26] Munir S. Skaf,et al. Solvation Dynamics at the Water/Zirconia Interface: Molecular Dynamics Simulations† , 2004 .
[27] K. Johnston,et al. Steric stabilization of core-shell nanoparticles in liquid carbon dioxide at the vapor pressure. , 2004, Langmuir : the ACS journal of surfaces and colloids.
[28] James J. Watkins,et al. Green chemistry in the microelectronics industry , 2004 .
[29] R. Pellenq,et al. A grand canonical Monte Carlo study of capillary condensation in mesoporous media: effect of the pore morphology and topology. , 2004, The Journal of chemical physics.
[30] S. C. Parker,et al. Free energy of adsorption of water and metal ions on the [1014] calcite surface. , 2004, Journal of the American Chemical Society.
[31] Charles A. Jones,et al. Applications of “Dry” Processing in the Microelectronics Industry Using Carbon Dioxide , 2004 .
[32] R. Pellenq,et al. A comparison of water adsorption on ordered and disordered silica substratesPresented at the 81st International Bunsen Discussion Meeting on , 2004 .
[33] J. Way,et al. Development of a Model Surface Flow Membrane by Modification of Porous Vycor Glass with a Fluorosilane , 2004 .
[34] J. Grunwaldt,et al. Near-critical CO2 in mesoporous silica studied by in situ FTIR spectroscopy. , 2004, Langmuir : the ACS journal of surfaces and colloids.
[35] N. Seaton,et al. Experimental and computer simulation studies of the adsorption of ethane, carbon dioxide, and their binary mixtures in MCM-41 , 2003 .
[36] J. King,et al. Utilization of critical fluids in processing semiconductors and their related materials , 2003 .
[37] Xiaoning Yang,et al. Equilibrium and kinetics properties of p-dichlorobenzene and toluene on silica gel in dense CO2 by chromatography analysis , 2003 .
[38] Georgios Chatzis,et al. Binary mixtures of supercritical carbon dioxide with methanol. A molecular dynamics simulation study , 2003 .
[39] P. Sokol,et al. Study of H2 confined in the highly ordered pores of MCM-48 , 2003 .
[40] A. C. Chang,et al. In-Situ Infrared Study of CO2 Adsorption on SBA-15 Grafted with γ-(Aminopropyl)triethoxysilane , 2003 .
[41] David S. Sholl,et al. Atomistic Simulations of CO2 and N2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape† , 2002 .
[42] Michele Parrinello,et al. Dehydroxylation and Silanization of the Surfaces of β-Cristobalite Silica: An ab Initio Simulation , 2001 .
[43] E. Iglesia,et al. Simulations of the structure and properties of amorphous silica surfaces , 2001 .
[44] M. Morbidelli,et al. Adsorption of Supercritical Carbon Dioxide on Silica , 2001 .
[45] S. Garofalini,et al. Modeling of hydrophilic wafer bonding by molecular dynamics simulations , 2001 .
[46] W. Steele,et al. On the computer simulation of silicate glass surfaces , 2001 .
[47] T. J. McCarthy,et al. Reactions of Organosilanes with Silica Surfaces in Carbon Dioxide , 2001 .
[48] P. Ugliengo,et al. Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites , 2000 .
[49] Bice Fubini,et al. Vibrational and thermodynamic study of the adsorption of carbon dioxide on the zeolite Na-ZSM-5 , 2000 .
[50] W. Steele,et al. ADSORPTION OF CO2 AND AR ON GLASS SURFACES. COMPUTER SIMULATION AND EXPERIMENTAL STUDY , 1999 .
[51] R. Lynden-Bell,et al. TRANSFER OF A POLLUTANT MOLECULE THROUGH A WATER FILM ON A SINGLE CRYSTAL SURFACE , 1999 .
[52] D. Muller,et al. The electronic structure at the atomic scale of ultrathin gate oxides , 1999, Nature.
[53] P. Ugliengo,et al. Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia† , 1999 .
[54] J. Leszczynski,et al. Adsorption of the Phosphate Groups on Silica Hydroxyls: An ab Initio Study , 1999 .
[55] F. Bruni,et al. A molecular dynamics simulation of water confined in a cylindrical SiO2 pore , 1998, cond-mat/9803248.
[56] C. Hartnig,et al. Molecular Dynamics Study of the Structure and Dynamics of Water in Cylindrical Pores , 1998 .
[57] T. W. Żerda,et al. Properties of liquid acetone in silica pores: Molecular dynamics simulation , 1996 .
[58] K. Ichimura,et al. FTIR Study of Adsorption on Silica Gel for Organic Solvents Diluted in Supercritical Carbon Dioxide , 1996 .
[59] O. Leal,et al. Reversible adsorption of carbon dioxide on amine surface-bonded silica gel , 1995 .
[60] Kwong H. Yung,et al. Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model , 1995 .
[61] S. Garofalini,et al. Effect of composition on the penetration of inert gases adsorbed onto silicate glass surfaces , 1994 .
[62] Peter J. Rossky,et al. A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surfaces—a molecular dynamics simulation study , 1994 .
[63] S. Saito,et al. Density dependence of fermi resonance of supercritical carbon dioxide , 1993 .
[64] Charles S. Dulcey,et al. Coplanar molecular assemblies of amino- and perfluorinated alkylsilanes : characterization and geometric definition of mammalian cell adhesion and growth , 1992 .
[65] R. Kobayashi,et al. High pressure nuclear magnetic resonance measurement of spin–lattice relaxation and self‐diffusion in carbon dioxide , 1992 .
[66] W. Lipscomb,et al. Binding of substrate CO2 to the active site of human carbonic anhydrase II: a molecular dynamics study. , 1990, Proceedings of the National Academy of Sciences of the United States of America.
[67] Kramer,et al. Force fields for silicas and aluminophosphates based on ab initio calculations. , 1990, Physical review letters.
[68] Richard D. Smith,et al. Infrared spectroscopic studies of supercritical fluid solutions , 1989 .
[69] S. Garofalini,et al. Topological and bonding defects in vitreous silica surfaces , 1989 .
[70] M. Klein,et al. Structure and dynamics of carbon dioxide clusters: a molecular dynamics study , 1989 .
[71] S. Garofalini,et al. Structural Role of Zinc Oxide in Silica and Soda‐Silica Glasses , 1987 .
[72] P. Bopp. A study of the vibrational motions of water in an aqueous CaCl2 solution , 1986 .
[73] K. Heinzinger,et al. A molecular dynamics study of water between Lennard-Jones walls , 1983 .
[74] A. V. Kiselev,et al. Hydrogen bonding in adsorption on silica , 1974 .
[75] Kwon Taek Lim,et al. Steric Stabilization of Silica Colloids in Supercritical Carbon Dioxide , 2004 .
[76] Christopher K. Ober,et al. An overview of supercritical CO 2 applications in microelectronics processing , 2003 .
[77] C. H. Patterson,et al. The passage of gases through the liquid water/vapour interface: a simulation study , 1999 .
[78] Monde,et al. Adsorption Characteristics of Silica Gels Treated with Fluorinated Silylation Agents , 1997, Journal of colloid and interface science.
[79] H. Förster,et al. Infrared spectroscopic studies on carbon dioxide adsorption in alkali-metal and alkaline-earth-metal ion-exchanged A-type zeolites. Part 1.—General features of CO2 interaction with A-type zeolites , 1989 .