46 Result(s)
within
Dionisios G. Vlachos
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Article
Continuum and Stochastic Modeling on the Role of Gel Microstructure in Zeolite Crystallization
Continuum and stochastic mathematical models are introduced describing zeolite nucleation and crystal growth from precursor gels. Model predictions are in agreement with existing experimental results. For exam...
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Article
Mesoscopic modeling of binary diffusion through microporous zeolite membranes
The mesoscopic framework describing single-component diffusion through microporous materials is extended here to characterize binary diffusion in the absence of intermolecular forces. Two diffusion mechanisms,...
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Chapter and Conference Paper
Mesoscopic Modeling of Surface Processes
In this paper we discuss mesoscopic models describing a broad class of pattern formation mechanisms, focusing on a prototypical system of surface processes. These models are in principle stochastic integrodiff...
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Chapter
Mathematical Strategies for the Coarse-Graining of Microscopic Models
Spatial inhomogeneity at some small length scale is the rule rather than the exception in most physicochemical processes ranging from advanced materials’ synthesis, to catalysis, to self-assembly, to atmospher...
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Article
Open AccessComputational modeling reveals molecular details of epidermal growth factor binding
The ErbB family of receptors are dysregulated in a number of cancers, and the signaling pathway of this receptor family is a critical target for several anti-cancer drugs. Therefore a detailed understanding of...
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Article
Open AccessA hybrid multiscale Monte Carlo algorithm (HyMSMC) to cope with disparity in time scales and species populations in intracellular networks
The fundamental role that intrinsic stochasticity plays in cellular functions has been shown via numerous computational and experimental studies. In the face of such evidence, it is important that intracellula...
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Article
An overview of spatial microscopic and accelerated kinetic Monte Carlo methods
The microscopic spatial kinetic Monte Carlo (KMC) method has been employed extensively in materials modeling. In this review paper, we focus on different traditional and multiscale KMC algorithms, challenges a...
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Article
Dominant Reaction Pathways in the Catalytic Partial Oxidation of CH4 on Rh
Reforming technologies are at the heart of converting fossil fuels and biofuels to syngas and hydrogen for novel energy applications and, among reforming technologies, catalytic partial oxidation is appealing ...
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Article
Open AccessAdaptive coarse-grained Monte Carlo simulation of reaction and diffusion dynamics in heterogeneous plasma membranes
An adaptive coarse-grained (kinetic) Monte Carlo (ACGMC) simulation framework is applied to reaction and diffusion dynamics in inhomogeneous domains. The presented model is relevant to the diffusion and dimeri...
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Article
Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction
The facile decomposition of ammonia to produce hydrogen is critical to its use as a hydrogen storage medium in a hydrogen economy, and although ruthenium shows good activity for catalysing this process, its ex...
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Article
Catalysis Center for Energy Innovation for Biomass Processing: Research Strategies and Goals
Production of energy and chemicals from biomass is of critical importance in meeting some of the challenges associated with decreasing availability of fossil fuels and addressing global climate change. In the ...
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Article
Computational-based catalyst design for thermochemical transformations
Future energy production and storage in the chemical and refinery industries, stationary power generation, and transportation sectors will employ a diverse suite of technologies, including renewables, such as ...
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Article
Open AccessParametric sensitivity analysis for biochemical reaction networks based on pathwise information theory
Stochastic modeling and simulation provide powerful predictive methods for the intrinsic understanding of fundamental mechanisms in complex biochemical networks. Typically, such mathematical models involve net...
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Article
Comparison of Ethylene Glycol Steam Reforming Over Pt and NiPt Catalysts on Various Supports
Steam reforming of ethylene glycol (EG) was studied on Pt and NiPt catalysts supported on γ-Al2O3, TiO2, and carbon. On all supports bimetallic NiPt catalysts show higher activity for H2 production than the corre...
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Article
Open AccessPatched bimetallic surfaces are active catalysts for ammonia decomposition
Ammonia decomposition is often used as an archetypical reaction for predicting new catalytic materials and understanding the very reason of why some reactions are sensitive on material’s structure. Core–shell ...
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Article
Open AccessNickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte
The development of a low-cost, high-performance platinum-group-metal-free hydroxide exchange membrane fuel cell is hindered by the lack of a hydrogen oxidation reaction catalyst at the anode. Here we report th...
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Article
Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling
Kinetic models based on first principles are becoming common place in heterogeneous catalysis because of their ability to interpret experimental data, identify the rate-controlling step, guide experiments and ...
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Article
Open AccessDurable and self-hydrating tungsten carbide-based composite polymer electrolyte membrane fuel cells
Proton conductivity of the polymer electrolyte membranes in fuel cells dictates their performance and requires sufficient water management. Here, we report a simple, scalable method to produce well-dispersed t...
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Article
Open AccessScaling relationships and theory for vibrational frequencies of adsorbates on transition metal surfaces
Adsorbate vibrational excitations are an important fingerprint of molecule/surface interactions, affecting temperature contributions to the free energy and impacting reaction rate and equilibrium constants. Fu...
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Living Reference Work Entry In depth
Microkinetic Modeling of Surface Catalysis
Microkinetic modeling (MKM) breaks down a reaction mechanism into all known elementary steps making no a priori assumptions about dominant reaction paths, rate determining steps, and most abundant reactive int...
