Influence of unlimited 3-membered ring cyclization on a multiscale dynamic Monte Carlo/continuum model of drying and curing in sol–gel silica films

[1]  Xin Li,et al.  Multiscale dynamic Monte Carlo/continuum model of drying and nonideal polycondensation in sol‐gel silica films , 2010 .

[2]  Matej Praprotnik,et al.  Multiscale simulation of soft matter: from scale bridging to adaptive resolution. , 2008, Annual review of physical chemistry.

[3]  Theodoros E. Karakasidis,et al.  Multiscale modeling in nanomaterials science , 2007 .

[4]  Richard D. Braatz,et al.  Erratum: Effect of Additives on Shape Evolution during Electrodeposition: I. Multiscale Simulation with Dynamically Coupled Kinetic Monte Carlo and Moving-Boundary Finite-Volume Codes [ J. Electrochem. Soc. , 154 , D230 (2007) ] , 2007 .

[5]  Richard D. Braatz,et al.  Effect of Additives on Shape Evolution during Electrodeposition I. Multiscale Simulation with Dynamically Coupled Kinetic Monte Carlo and Moving-Boundry Finite-Volume Codes , 2007 .

[6]  A. Dollet Multiscale modeling of CVD film growth—a review of recent works , 2004 .

[7]  David L. Ma,et al.  Coupled mesoscale—continuum simulations of copper electrodeposition in a trench , 2004 .

[8]  D. Vlachos,et al.  Recent developments on multiscale, hierarchical modeling of chemical reactors , 2002 .

[9]  Douglas J. Klein,et al.  Wiener Index Extension by Counting Even/Odd Graph Distances , 2001, J. Chem. Inf. Comput. Sci..

[10]  A. Olemskoi,et al.  Two simple approaches to sol–gel transition , 2000, cond-mat/0008161.

[11]  Ovidiu Ivanciuc,et al.  QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs , 2000, J. Chem. Inf. Comput. Sci..

[12]  C. Macosko,et al.  Dynamic Monte Carlo Simulation of Gelation with Extensive Cyclization , 2000 .

[13]  A. McCormick,et al.  Hydrolysis pseudoequilibrium: Challenges and opportunities to sol-gel silicate kinetics , 2000 .

[14]  K. Jensen,et al.  MULTISCALE MODELING OF THIN FILM GROWTH , 1998 .

[15]  H. Nasu,et al.  X-ray diffraction of silica gels made by sol–gel method under different conditions , 1998 .

[16]  C. Macosko,et al.  Importance of Cyclization during the Condensation of Hydrolyzed Alkoxysilanes , 1998 .

[17]  C. Macosko,et al.  Sol‐gel polycondensation kinetic modeling: Methylethoxysilanes , 1998 .

[18]  Cycle rank of Lyapunov graphs and the genera of manifolds , 1998 .

[19]  C. Macosko,et al.  Modeling of first shell substitution effects and preferred cyclization in sol-gel polymerization , 1997 .

[20]  A. McCormick,et al.  Thermochemistry of aqueous silicate solution precursors to ceramics , 1997 .

[21]  A. McCormick,et al.  Acidic Sol−Gel Polymerization of TEOS: Effect of Solution Composition on Cyclization and Bimolecular Condensation Rates , 1996 .

[22]  J. Boilot,et al.  Sol-gel polymerization in alkoxysilanes: 29Si NMR study and simulation of chemical kinetics , 1996 .

[23]  A. McCormick,et al.  29Si NMR Kinetic Study of Tetraethoxysilane and Ethyl-Substituted Ethoxysilane Polymerization in Acidic Conditions , 1996 .

[24]  L. E. Scriven,et al.  Predicting drying in coatings that react and gel : Drying regime maps , 1996 .

[25]  C. Macosko,et al.  Formation of Cagelike Intermediates from Nonrandom Cyclization during Acid-Catalyzed Sol-Gel Polymerization of Tetraethyl Orthosilicate , 1995 .

[26]  K. Nitta A topological approach to statistics and dynamics of chain molecules , 1994 .

[27]  K. Dušek,et al.  Kinetic Monte-Carlo simulation of network formation , 1994 .

[28]  A. McCormick,et al.  Intramolecular vs. Intermolecular Condensation Rates in the Acidic Polymerization of Octaethoxytrisiloxane , 1994 .

[29]  B. D. Kay,et al.  The chemical kinetics of silicate sol—gels: Functional group kinetics of tetraethoxysilane , 1993 .

[30]  Da Xu,et al.  Characterisation of polymeric reaction in silicic acid solution: intramolecular cyclization , 1993 .

[31]  T. Yoko,et al.  Structure analysis of sol-gel-derived SiO2 gels by neutron diffraction , 1992 .

[32]  R. A. Condrate,et al.  Vibrational spectral/structural changes from the hydrolysis/polycondensation of methyl-modified silicates. I. comparisons for single monomer condensates , 1992 .

[33]  W. H. Weinberg,et al.  Theoretical foundations of dynamical Monte Carlo simulations , 1991 .

[34]  L. Hench,et al.  Quantum chemistry of sol-gel silica clusters☆ , 1990 .

[35]  Nenad Trinajstić,et al.  An algorithm for construction of the molecular distance matrix , 1987 .

[36]  Malcom Bersohn A fast algorithm for calculation of the distance matrix of a molecule , 1983 .

[37]  N. Trinajstic,et al.  Information theory, distance matrix, and molecular branching , 1977 .

[38]  W. C. Forsman,et al.  Graph theory and the statistics and dynamics of polymer chains , 1976 .

[39]  Paul J. Flory,et al.  Molecular Size Distribution in Three Dimensional Polymers. I. Gelation1 , 1941 .