Search Results - "Gelb, Lev D."

A Monte Carlo Simulation Study of Methane Clathrate Hydrates Confined in Slit-Shaped Pores by Nath Chakraborty, Somendra, Gelb, Lev D

“…Monte Carlo simulations are used to study the structure, stability, and dissociation mechanisms of methane hydrate crystals inside carbon-like slit-shaped…”
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Predicting Gas Adsorption in Complex Microporous and Mesoporous Materials Using a New Density Functional Theory of Finely Discretized Lattice Fluids by Siderius, Daniel W, Gelb, Lev D

“…We introduce a nonlocal on-lattice version of density functional theory (DFT) that allows for efficient modeling of fluids in complex inhomogeneous materials…”
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Pore Size Distributions in Porous Glasses:  A Computer Simulation Study by Gelb, Lev D, Gubbins, K. E

“…We have prepared a series of molecular models of porous glass using a recently developed procedure (Gelb, L. D.; Gubbins, K. E. Langmuir 1998, 14, 2097) that…”
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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 by Rao, Niny Z, Gelb, Lev D

“…We have performed large-scale molecular dynamics simulations of the polymerization of silicic acid in aqueous solution using the potential developed by Fueston…”
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Characterization of Porous Glasses:  Simulation Models, Adsorption Isotherms, and the Brunauer−Emmett−Teller Analysis Method by Gelb, Lev D, Gubbins, K. E

“…We have developed a realistic model for studying adsorption in porous glasses which reproduces the complex structure of these materials. The model porous…”
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Structural and Transport Properties of Tertiary Ammonium Triflate Ionic Liquids: A Molecular Dynamics Study by Nasrabadi, Amir Taghavi, Gelb, Lev D

“…Ammonium-based protic ionic liquids (PILs) have shown promising physicochemical properties as proton conductors in polymer membrane fuel cells. In this work,…”
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How Proton Transfer Equilibria Influence Ionic Liquid Properties: Molecular Simulations of Alkylammonium Acetates by Nasrabadi, Amir Taghavi, Gelb, Lev D

“…Protic ionic liquids (PILs) form through proton transfer from a Brønsted acid to a Brønsted base. In this work we use molecular dynamics simulation to study…”
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Impact of diffusion on concentration profiles around near-critical nuclei and implications for theories of nucleation and growth by Diao, Jiankuai, Salazar, Rafael, Kelton, K.F., Gelb, Lev D.

“…In order to better understand the interplay of diffusion and interfacial processes in nucleation phenomena we have performed kinetic Monte Carlo simulations of…”
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Computational Study of Uniaxial Deformations in Silica Aerogel Using a Coarse-Grained Model by Ferreiro-Rangel, Carlos A, Gelb, Lev D

“…Simulations of a flexible coarse-grained model are used to study silica aerogels. This model, introduced in a previous study (J. Phys. Chem. C 2007, 111,…”
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Investigation of the Bulk Modulus of Silica Aerogel Using Molecular Dynamics Simulations of a Coarse-Grained Model by Ferreiro-Rangel, Carlos A, Gelb, Lev D

“…Structural and mechanical properties of silica aerogels are studied using a flexible coarse-grained model and a variety of simulation techniques. The model,…”
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High‐resolution peak analysis in TOF SIMS data by Gelb, Lev D., Shahrokh Esfahani, Negar, Walker, Amy V.

“…High mass resolution time‐of‐flight secondary ion mass spectrometry (TOF SIMS) can provide a wealth of chemical information about a sample, but the analysis of…”
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Structure, Thermodynamics, and Solubility in Tetromino Fluids by Barnes, Brian C, Siderius, Daniel W, Gelb, Lev D

“…To better understand the self-assembly of small molecules and nanoparticles adsorbed at interfaces, we have performed extensive Monte Carlo simulations of a…”
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Computing free energies using nested sampling-based approaches by Wilson, Blake A., Nasrabadi, Amir T., Gelb, Lev D., Nielsen, Steven O.

“…Nested sampling (NS) has emerged as a powerful statistical mechanical sampling technique to compute the partition function of atomic and molecular systems…”
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Statistically rigorous analysis of imaging SIMS data in the presence of detector saturation by Gelb, Lev D., Bakhtiari, Layla A., Walker, Amy V.

“…We present a new strategy for analyzing imaging time‐of‐flight SIMS data sets affected by detector saturation. Rather than attempt to correct the measured data…”
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Femtosecond laser desorption ionization mass spectrometry imaging and multivariate analysis of lipids in pancreatic tissue by Walker, Amy V, Gelb, Lev D, Barry, Grant E, Subanajouy, Polatip, Poudel, Ananta, Hara, Manami, Veryovkin, Igor V, Bell, Graeme I, Hanley, Luke

“…Femtosecond laser desorption ionization mass spectrometry was used to obtain mass spectrometric (MS) images of lipids in human pancreatic tissue. The resulting…”
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A Computational Study of the Reconstruction of Amorphous Mesoporous Materials from Gas Adsorption Isotherms and Structure Factors via Evolutionary Optimization by Salazar, Rafael, Gelb, Lev D

“…A general method for the three-dimensional reconstruction of mesoporous materials by evolutionary optimization against target data is developed. The method is…”
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On including nonlinearity in multivariate analysis of imaging SIMS data by Gelb, Lev D., Milillo, Tammy M., Walker, Amy V.

“…We present progress toward the use of nonlinear models in multivariate analysis of imaging mass spectrometry data. Specifically, we consider the ion intensity…”
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Optimized analysis of imaging time-of-flight SIMS data by Gelb, Lev D., Millilo, Tammy M., Walker, Amy V.

“…We present progress toward the quantitative extraction of chemical concentration profiles, component spectra, sample topography, and other information from…”
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Meta-Optimization of Evolutionary Strategies for Empirical Potential Development:  Application to Aqueous Silicate Systems by Barnes, Brian C, Gelb, Lev D

“…The use of evolutionary strategy optimizations in fitting empirical potentials against first-principles data is considered. Empirical potentials can involve a…”
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Molecular Modeling of Fluid-Phase Equilibria Using an Isotropic Multipolar Potential by Müller, Erich A, Gelb, Lev D

“…We apply a simplified intermolecular potential function to model the fluid-phase behavior of realistic multicomponent polar systems. The isotropic multipolar…”
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