Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis

[1]  Toon Verstraelen,et al.  MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations , 2008, J. Chem. Inf. Model..

[2]  Toon Verstraelen,et al.  ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks , 2008, J. Chem. Inf. Model..

[3]  Toon Verstraelen,et al.  MFI Fingerprint : How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth , 2008 .

[4]  D. Vlachos,et al.  Molecular dynamics study of the stabilization of the silica hexamer Si6O15(6-) in aqueous and methanolic solutions. , 2008, The journal of physical chemistry. B.

[5]  C. Kirschhock,et al.  What has become of the Silicalite nanoslab? – Recent insights into key steps of template-directed silicalite-1 formation , 2007 .

[6]  V. Nikolakis,et al.  Investigation of Silicalite-1 Crystallization Using Attenuated Total Reflection/Fourier Transform Infrared Spectroscopy , 2007 .

[7]  Johan A. Martens,et al.  TEM observation of aggregation steps in room-temperature silicalite-1 zeolite formation , 2007 .

[8]  J. Vermant,et al.  Combined NMR, SAXS, and DLS Study of Concentrated Clear Solutions Used in Silicalite-1 Zeolite Synthesis , 2007 .

[9]  F. Schüth,et al.  Monitoring the nucleation of zeolites by mass spectrometry. , 2007, Angewandte Chemie.

[10]  Sandeep Kumar,et al.  Aggregative growth of silicalite-1. , 2007, The journal of physical chemistry. B.

[11]  G. Marin,et al.  Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons. , 2007, Angewandte Chemie.

[12]  C. Catlow,et al.  Modelling nucleation and nano-particle structures , 2007 .

[13]  D. Ir.,et al.  Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons† , 2007 .

[14]  D. Vlachos,et al.  Potential of mean force for tetramethylammonium binding to cagelike oligosilicates in aqueous solution. , 2006, Journal of the American Chemical Society.

[15]  R. A. Santen Physical chemistry: Porous solids get organized , 2006, Nature.

[16]  A. Jansen,et al.  Mechanism of oligomerization reactions of silica. , 2006, The journal of physical chemistry. B.

[17]  S. D. Kinrade,et al.  Do zeolite precursor species really exist in aqueous synthesis media? , 2006, Physical chemistry chemical physics : PCCP.

[18]  C. Stevens,et al.  Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: experimental and theoretical evaluation. , 2006, Journal of the American Chemical Society.

[19]  Timothy O. Drews,et al.  Mechanistic principles of nanoparticle evolution to zeolite crystals , 2006, Nature materials.

[20]  D. Vlachos,et al.  Silica self-assembly and synthesis of microporous and mesoporous silicates. , 2006, Chemistry.

[21]  F. Taulelle,et al.  Revisiting the identification of structural units in aqueous silicate solutions by two-dimensional silicon-29 INADEQUATE. , 2006, The journal of physical chemistry. B.

[22]  D. Shantz,et al.  29Si NMR studies of zeolite precursor solutions. , 2006, The journal of physical chemistry. B.

[23]  A. Navrotsky Calorimetric insights into the synthesis of templated materials , 2005 .

[24]  S. Auerbach,et al.  New insights into zeolite formation from molecular modeling , 2005 .

[25]  A. Yakovlev,et al.  Template-aluminosilicate structures at the early stages of zeolite ZSM-5 formation. A combined preparative, solid-state NMR, and computational study. , 2005, The journal of physical chemistry. B.

[26]  Donald G Truhlar,et al.  SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters. , 2005, Journal of chemical theory and computation.

[27]  S. Auerbach,et al.  Modeling spontaneous formation of precursor nanoparticles in clear-solution zeolite synthesis. , 2005, Journal of the American Chemical Society.

[28]  P. Cox,et al.  The hydrothermal synthesis of zeolites: Precursors, intermediates and reaction mechanism , 2005 .

[29]  C. Catlow,et al.  Oligomerization and cyclization processes in the nucleation of microporous silicas. , 2005, Angewandte Chemie.

[30]  A. V. van Duin,et al.  Thermal decomposition of RDX from reactive molecular dynamics. , 2005, The Journal of chemical physics.

[31]  A. V. van Duin,et al.  Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes. , 2005, The journal of physical chemistry. A.

[32]  E. List,et al.  Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s. , 2005, The Journal of chemical physics.

[33]  A. Navrotsky,et al.  Early-stage reactions in synthesis of TPA-silicalite-1: Studies by in situ calorimetry, SAXS, and pH measurements , 2004 .

[34]  L. Gelb,et al.  Molecular dynamics simulations of the polymerization of aqueous silicic acid and analysis of the effects of concentration on silica polymorph distributions, growth mechanisms, and reaction kinetics , 2004 .

[35]  D. Vlachos,et al.  Spontaneous Formation of Silica Nanoparticles in Basic Solutions of Small Tetraalkylammonium Cations , 2004 .

[36]  A. V. van Duin,et al.  Shock waves in high-energy materials: the initial chemical events in nitramine RDX. , 2003, Physical review letters.

[37]  R. A. Santen,et al.  Combined in situ 29Si NMR and small-angle X-ray scattering study of precursors in MFI zeolite formation from silicic acid in TPAOH solutions , 2003 .

[38]  Giovanni Scalmani,et al.  Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model , 2003, J. Comput. Chem..

[39]  A. Streitwieser,et al.  A computational study of lithium enolate mixed aggregates. , 2003, The Journal of organic chemistry.

[40]  S. Mintova,et al.  Mechanism of the transformation of silica precursor solutions into Si-MFI zeolite. , 2002, Angewandte Chemie.

[41]  P. Jacobs,et al.  New Evidence for Precursor Species in the Formation of MFI Zeolite in the Tetrapropylammonium Hydroxide−Tetraethyl Orthosilicate−Water System , 2002 .

[42]  A. V. Duin,et al.  ReaxFF: A Reactive Force Field for Hydrocarbons , 2001 .

[43]  D. Creaser,et al.  Aging effects on the nucleation and crystallization kinetics of colloidal TPA-silicalite-1 , 2001 .

[44]  Mark E. Davis,et al.  Si-MFI Crystallization Using a "Dimer" and "Trimer" of TPA Studied with Small-Angle X-ray Scattering , 2000 .

[45]  R. Fricke,et al.  Incorporation of gallium into zeolites: syntheses, properties and catalytic application. , 2000, Chemical reviews.

[46]  P. Jacobs,et al.  Aggregation Mechanism of Nanoslabs with Zeolite MFI-Type Structure , 1999 .

[47]  Mark E. Davis,et al.  Imaging the Assembly Process of the Organic‐Mediated Synthesis of a Zeolite , 1999 .

[48]  F. D. De Schryver,et al.  Characterization of nanosized material extracted from clear suspensions for MFI zeolite synthesis , 1999 .

[49]  P. Jacobs,et al.  Identification of precursor species in the formation of MFI zeolite in the TPAOH-TEOS-H2O system , 1999 .

[50]  P. Jacobs,et al.  Mechanism of transformation of precursors into nanoslabs in the early stages of MFI and MEL zeolite formation from TPAOH-TEOS-H2O and TBAOH-TEOS-H2O mixtures , 1999 .

[51]  G. D. Price,et al.  Ab Initio Studies of Silica-Based Clusters. Part II. Structures and Energies of Complex Clusters , 1999 .

[52]  G. D. Price,et al.  Ab Initio Studies of Silica-Based Clusters. Part I. Energies and Conformations of Simple Clusters , 1999 .

[53]  Anthony S.T. Chiang,et al.  The synthesis of colloidal zeolite TPA–silicalite-1 , 1998 .

[54]  C. Catlow,et al.  Computer modeling of nucleation, growth, and templating in hydrothermal synthesis , 1998 .

[55]  S. D. Kinrade,et al.  Silicon-29 NMR Studies of Tetraalkylammonium Silicate Solutions. 1. Equilibria, (29)Si Chemical Shifts, and (29)Si Relaxation. , 1998, Inorganic chemistry.

[56]  B. Schoeman Analysis of the nucleation and growth of TPA-silicalite-1 at elevated temperatures with the emphasis on colloidal stability , 1998 .

[57]  B. Meurer,et al.  High‐resolution solid‐state nuclear magnetic resonance study of the tetrapropylammonium template in a purely siliceous MFI‐type zeolite , 1998 .

[58]  Lennox E. Iton,et al.  An assessment of density functional methods for studying molecular adsorption in cluster models of zeolites , 1998 .

[59]  S. Goedecker,et al.  Relativistic separable dual-space Gaussian pseudopotentials from H to Rn , 1998, cond-mat/9803286.

[60]  V. Barone,et al.  Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model , 1998 .

[61]  L. Iton,et al.  TPA−Silicalite Crystallization from Homogeneous Solution: Kinetics and Mechanism of Nucleation and Growth , 1997 .

[62]  Avelino Corma,et al.  From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis. , 1997, Chemical reviews.

[63]  B. Ninham,et al.  Low-temperature synthesis and characterization of a stable colloidal TPA-silicalite-1 suspension , 1997 .

[64]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[65]  Dewi W. Lewis,et al.  De novo design of structure-directing agents for the synthesis of microporous solids , 1996, Nature.

[66]  M. Parrinello,et al.  Response Function Basis Sets: Application to Density Functional Calculations , 1996 .

[67]  M. Teter,et al.  Separable dual-space Gaussian pseudopotentials. , 1995, Physical review. B, Condensed matter.

[68]  Mark E. Davis,et al.  Mechanism of Structure Direction in the Synthesis of Pure-Silica Zeolites. 2. Hydrophobic Hydration and Structural Specificity , 1995 .

[69]  Mark E. Davis,et al.  Mechanisms of Structure Direction in the Synthesis of Pure-Silica Zeolites. 1. Synthesis of TPA/Si-ZSM-5 , 1995 .

[70]  C. S. Cundy,et al.  Zeolite synthesis using a semicontinuous reactor, Part 1: Controlled nucleation and growth of ZSM-5 crystals having well-defined morphologies , 1995 .

[71]  W. Bras,et al.  Homogeneous versus Heterogeneous Zeolite Nucleation , 1995 .

[72]  B. Schoeman,et al.  The synthesis of discrete colloidal particles of TPA-silicalite-1 , 1994 .

[73]  H. Kuipers,et al.  In situ observation of silicalite nucleation and growth: A light-scattering study , 1994 .

[74]  A. Becke Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[75]  W. Goddard,et al.  UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations , 1992 .

[76]  Klaus-Peter Schröder,et al.  Bridging hydrodyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (HY zeolites) , 1992 .

[77]  S. Garofalini,et al.  Oligomerization in silica sols , 1990 .

[78]  Kramer,et al.  Force fields for silicas and aluminophosphates based on ab initio calculations. , 1990, Physical review letters.

[79]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .

[80]  C. Fyfe,et al.  Solid-State NMR Investigation of the Possible Existence of “Nanoblocks” in the Clear Solution Synthesis of MFI Materials , 2008 .

[81]  Sidney Yip,et al.  Handbook of Materials Modeling , 2005 .

[82]  B. Smit,et al.  Computer modelling of microporous materials. , 2004 .

[83]  C. Catlow,et al.  Molecular Dynamics Simulation of Methanolic and Ethanolic Silica-Based Sol-Gel Solutions at Ambient Temperature and Pressure , 2002 .

[84]  L. Iton,et al.  Detection of TPA-silicalite precursors nucleated during the room temperature aging of a clear homogeneous synthesis solution , 1998 .

[85]  C. Catlow,et al.  New trends in materials chemistry , 1997 .

[86]  C. Catlow,et al.  Application of computer modelling to the mechanisms of synthesis of microporous catalytic materials , 1997 .

[87]  J. Gale,et al.  Derivation of interatomic potentials for microporous aluminophosphates from the structure and properties of berlinite , 1994 .

[88]  S. Garofalini,et al.  Molecular Simulations of the Polymerization of Silicic Acid Molecules and Network Formation , 1994 .

[89]  D. Osguthorpe,et al.  Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase‐trimethoprim, a drug‐receptor system , 1988, Proteins.