First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes

2011 ◽  
pp. 1-42 ◽  
Author(s):  
Andres Jaramillo-Botero ◽  
Robert Nielsen ◽  
Ravi Abrol ◽  
Julius Su ◽  
Tod Pascal ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
First Principles ◽  
Chemical Processes ◽  
Complex Chemical

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

Practical optimization of complex chemical processes with tight constraints

2008 ◽  
Vol 32 (9) ◽  
pp. 2099-2112 ◽  
Author(s):  
Thomas A. Adams ◽  
Warren D. Seider
Keyword(s):  
Chemical Processes ◽  
Complex Chemical

Recent progress on equation-oriented optimization of complex chemical processes

2021 ◽  
Author(s):  
Yuyang Kang ◽  
Yiqing Luo ◽  
Xigang Yuan
Keyword(s):  
Recent Progress ◽  
Chemical Processes ◽  
Complex Chemical

Production optimization and energy saving of complex chemical processes using novel competing evolutionary membrane algorithm: Emphasis on ethylene cracking

2019 ◽  
Vol 196 ◽  
pp. 311-319 ◽  
Author(s):  
Yunfei Cui ◽  
Yongming Han ◽  
Zhiqiang Geng ◽  
Qunxiong Zhu ◽  
Jinzhen Fan
Keyword(s):  
Energy Saving ◽  
Chemical Processes ◽  
Production Optimization ◽  
Complex Chemical ◽  
Membrane Algorithm

Using First Principles Thermodynamics to Predict the Shape Surface Structure and Reactivity of Solvated Nanoparticles at High Temperatures and Pressures.

2013 ◽  
Vol 1546 ◽  
Author(s):  
Christopher J. O’Brien ◽  
Donald W. Brenner
Keyword(s):  
First Principles ◽  
Nanoparticle Synthesis ◽  
Surface Reactivity ◽  
Chemical Processes ◽  
First Principles Calculations ◽  
Chemical Potentials ◽  
High Temperature And Pressure ◽  
Bulk Thermodynamics ◽  
Pressure Water ◽  
Temperature And Pressure

ABSTRACTHydrothermal nanoparticle synthesis uses high temperature and pressure water to control the chemical processes that lead to specific compositions and structures. Analyses of the chemistry associated with this process have been mainly restricted to bulk thermodynamics in the form of quantities such as solubilities and empirical models based on experimental observations. In this paper we demonstrate for NiO and NiFe2O4 particles how effective reference chemical potentials derived from first principles calculations can be used to predict cluster shapes, nucleation barriers and surface reactivity. Implications for controlling the nanoparticle size and shape by adjusting pH and temperature will be discussed, as well as implications of these results in forming nanostructured materials by cluster condensation.

A fault detection method based on horizontal visibility graph‐integrated complex networks: Application to complex chemical processes

2018 ◽  
Vol 97 (5) ◽  
pp. 1129-1138 ◽  
Author(s):  
Zhiqiang Geng ◽  
Zun Wang ◽  
Haixia Hu ◽  
Yongming Han ◽  
Xiaoyong Lin ◽  
...  
Keyword(s):  
Fault Detection ◽  
Complex Networks ◽  
Detection Method ◽  
Chemical Processes ◽  
Visibility Graph ◽  
Horizontal Visibility ◽  
Complex Chemical ◽  
Horizontal Visibility Graph

Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement

2010 ◽  
Vol 123 (5) ◽  
pp. 1226-1229 ◽  
Author(s):  
Matteo Maestri ◽  
Karsten Reuter
Keyword(s):  
Chemical Kinetics ◽  
Rate Constants ◽  
First Principles ◽  
Complex Chemical ◽  
Rational Refinement

Theoretical Problems of the Kinetics and Mechanism of Complex Chemical Processes

1974 ◽  
Vol 255 (1) ◽  
Author(s):  
I. Nemes ◽  
L. Botár ◽  
D. Gál
Keyword(s):  
Chemical Processes ◽  
Kinetics And Mechanism ◽  
Complex Chemical
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