使用非耦合近似方法模擬反應中非諧振性及其在沸石系統中的應用
林岩均 - 2023 - tdr.lib.ntu.edu.tw
沸石已被廣泛應用於許多不同的領域, 尤其是在石油精煉工業中. 對具有不同孔隙結構和組成的
沸石進行催化性能預測將具有很高的價值. 然而, 傳統的諧振子模型(Harmonic oscillator, HO) …
沸石進行催化性能預測將具有很高的價值. 然而, 傳統的諧振子模型(Harmonic oscillator, HO) …
Comparative analysis of uncoupled mode approximations for molecular thermochemistry and kinetics
The accurate prediction of thermochemistry and kinetic parameters is an important task for
reaction modeling. Unfortunately, the commonly used harmonic oscillator model is often not …
reaction modeling. Unfortunately, the commonly used harmonic oscillator model is often not …
[图书][B] Reduction and Uncertainty Analysis of Chemical Mechanisms Based on Local and Global Sensitivities
G Esposito - 2010 - ui.adsabs.harvard.edu
Numerical simulations of critical reacting flow phenomena in hypersonic propulsion devices
require accurate representation of finite-rate chemical kinetics. The chemical kinetic models …
require accurate representation of finite-rate chemical kinetics. The chemical kinetic models …
Hydrogen shift isomerizations in the kinetics of the first and second oxidation mechanism of diethyl ether combustion
L Xing, L Lian, X Wang, J Cui, Z Cheng - Computational and Theoretical …, 2021 - Elsevier
The kinetics of ROO and OOQOOH radicals play an important role in simulating the ignition
behavior of fuel during low-temperature combustion. Diethyl ether (DEE) was chosen in the …
behavior of fuel during low-temperature combustion. Diethyl ether (DEE) was chosen in the …
A Modal Expansion Equilibrium Cycle Perturbation Method for Optimizing High Burnup Fast Reactors
NW Touran - 2012 - search.proquest.com
This dissertation develops a simulation tool capable of optimizing advanced nuclear
reactors considering the multiobjective nature of their design. An Enhanced Equilibrium …
reactors considering the multiobjective nature of their design. An Enhanced Equilibrium …
[HTML][HTML] Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit
In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated
anharmonic vibrational parameters of ethylene towards the Kohn–Sham complete basis set …
anharmonic vibrational parameters of ethylene towards the Kohn–Sham complete basis set …
The performance of the IMOMO and IMOHC integrated methods in predicting geometry, frequency and energy of reaction and activation in hydrogen abstraction …
J Espinosa-Garcia - Physical Chemistry Chemical Physics, 2002 - pubs.rsc.org
This paper compares how accurately two integrated methods (IMOMO and IMOHC) predict
geometry, harmonic vibrational frequency and energy and enthalpy (0 K) changes (reaction …
geometry, harmonic vibrational frequency and energy and enthalpy (0 K) changes (reaction …
[PDF][PDF] Adaptive model reduction in chemical kinetics
M Valorani, S Paolucci - … of the Combustion Institute, Turin, Italy, 2008 - researchgate.net
The next frontier in numerical simulation involves multi-physics, multi-scale, multi-
disciplinary problems. Disciplines eager of computing power range from genetics, earth …
disciplinary problems. Disciplines eager of computing power range from genetics, earth …
FCCU simulation based on first principle and artificial neural network models
A first principle model has been developed for the reactor–regenerator system based on
construction and operating data from an industrial fluid catalytic cracking unit (FCCU). The …
construction and operating data from an industrial fluid catalytic cracking unit (FCCU). The …
Reactive molecular dynamics simulation of oil shale combustion using the ReaxFF reactive force field
Z Zhang, H Zhang, J Chai, L Zhao… - Energy Sources, Part A …, 2021 - Taylor & Francis
Oil shale is a kind of complex carbonaceous material which is an important energy source
for electricity production. Reactive molecular dynamics (RMD) simulation is a useful tool to …
for electricity production. Reactive molecular dynamics (RMD) simulation is a useful tool to …