A5074177086- Advanced Combustion Engine Technologies
- Combustion and flame dynamics
- Chemical Thermodynamics and Molecular Structure
- Ammonia Synthesis and Nitrogen Reduction
- Hydrogen Storage and Materials
- Carbon dioxide utilization in catalysis
- Catalytic Processes in Materials Science
- Thermochemical Biomass Conversion Processes
- Catalysis and Oxidation Reactions
- Energetic Materials and Combustion
- Biodiesel Production and Applications
- Carbon Dioxide Capture Technologies
- Microbial Metabolic Engineering and Bioproduction
- Analytical chemistry methods development
- Phase Equilibria and Thermodynamics
- Chemical Analysis and Environmental Impact
- Anaerobic Digestion and Biogas Production
- Thermal and Kinetic Analysis
- Enzyme Catalysis and Immobilization
- Heat transfer and supercritical fluids
- Energy, Environment, and Transportation Policies
- Hybrid Renewable Energy Systems
- Electric Vehicles and Infrastructure
- Advanced Chemical Physics Studies
- Biofuel production and bioconversion
Lawrence Livermore National Laboratory
2021-2025
Pennsylvania State University
2018-2021
There is an increasing demand for kinetic models of surrogate components to predict the combustion and emissions real fuels. In this paper, a new fuel mechanism, C3MechV3.3, proposed by Computational Chemistry Consortium (C3). This mechanism constructed based on C0 – C4 core with important species interest in complex surrogates such as hexane isomers, n-heptane, iso-octane, nC8 nC12 linear alkanes well polycyclic aromatic hydrocarbons (PAHs) NOx pollutants. model consists latest chemistry...
We propose the Systems-to-Atoms (S2A) modeling framework that integrates kinetics of reaction chemistry and structural configurations across various length scales with aim establishing a versatile template for multiscale reactive flow problems to predict operando activity catalyst materials. The approach encompasses microkinetic model analyze surface reactions on individual facets nanoparticles coupled computation average rates specific size distributions. Macro-homogeneous are derived as...
We propose a novel Systems-to-Atoms (S2A) modeling framework that integrates the kinetics of reaction chemistry and structural configurations across various length scales with aim to establish versatile template for multiscale reactive flow problems predict operando activity catalyst materials. The approach encompasses microkinetic model forecast surface reactions on individual facets nanoparticles, coupled computation average rates nanoparticles specific size distributions....
Abstract The chemical kinetics of ammonia borane (AB) in glyme solution is studied using quantum mechanics (QM) based calculations along with experimental results available the literature. primary objective this study to propose a detailed reaction mechanism that explains formation species observed during AB decomposition for temperatures ranging from 323 368 K. investigation uses transition state theory identify relevant pathways. Intrinsic coordinate use identified transition‐state...
The thermal decomposition characteristics of HMX (octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazine) and TAGzT [bis(triaminoguanidinium) 5,5'-azotetrazolate] mixtures were studied using thermogravimetric analysis differential scanning calorimetry (TGA/DSC) coupled with Fourier-transform infrared spectroscopy (FTIR). Three different heating rates (15, 20, 25 K/min) weight ratios (10%, 20%, 30% by weight) used to study the interaction between TAGzT. Based...
The primary objectives of this study are to identify the initiation steps perchloric acid (HClO4) decomposition and validate provide insights into reaction pathways O2 formation. To end, we have performed quantum chemical calculations using Gaussian 09 program package new species formed during decomposition. thermodynamic quantities species, such as Gibbs free energy enthalpy, calculated a double-hybrid density functional theory method, B2PLYP, with Jensen's basis set, aug-pc2. For heavy...