Development of reduced and optimized reaction mechanisms based on genetic algorithms and element flux analysis

AbstractFast and accurate calculation of the predicted results of Chemical Vapor Depositions (CVD) is very helpful to the high-throughput optimization of the CVD processes. In addition, robustness of the calculation process is important for automation of the optimization process. Therefore, we have developed a novel calculation method, by which robust and accurate calculations along with reduced computing cost were achieved, to reproduce deposition profiles in a macroscopic cavity (macrocavity). Boundary value problems for estimating diffusion-reaction equations by iterations of numerical integrations were changed into problems of finding the linear combinations consisted of a few functions. The coefficients of the linear combinations were optimized by Genetic Algorithms (GA). We could demonstrate the validity of the proposed method using various examples of the reaction mechanisms and conditions.

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On-the-fly reduction of kinetic mechanisms using element flux analysis

Chemical Engineering Science ◽

10.1016/j.ces.2009.09.073 ◽

2010 ◽

Vol 65 (3) ◽

pp. 1173-1184 ◽

Cited By ~ 36

Author(s):

Kaiyuan He ◽

Ioannis P. Androulakis ◽

Marianthi G. Ierapetritou

Keyword(s):

Flux Analysis ◽

Kinetic Mechanisms ◽

Element Flux

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An Automatic Modeling System of the Reaction Mechanisms for Chemical Vapor Deposition Processes Using Real-Coded Genetic Algorithms

Journal of Nanoscience and Nanotechnology ◽

10.1166/jnn.2011.5101 ◽

2011 ◽

Vol 11 (9) ◽

pp. 8044-8048 ◽

Cited By ~ 1

Author(s):

Takahiro Takahashi ◽

Hiroyuki Nakai ◽

Hiroki Kinpara ◽

Yoshinori Ema

Keyword(s):

Genetic Algorithms ◽

Chemical Vapor Deposition ◽

Vapor Deposition ◽

Reaction Mechanisms ◽

Chemical Vapor ◽

Automatic Modeling ◽

Deposition Processes ◽

Real Coded Genetic Algorithms

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Optimization of Rate Coefficients for Simplified Reaction Mechanisms with Genetic Algorithms

Combustion and Flame ◽

10.1016/s0010-2180(97)00212-5 ◽

1998 ◽

Vol 113 (1-2) ◽

pp. 119-134 ◽

Cited By ~ 61

Author(s):

Wolfgang Polifke ◽

Weiqun Geng ◽

Klaus Döbbeling

Keyword(s):

Genetic Algorithms ◽

Reaction Mechanisms ◽

Rate Coefficients

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Analyzing reactions of single mechanoenzyme molecules by light microscopy

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100122538 ◽

1992 ◽

Vol 50 (1) ◽

pp. 426-427

Author(s):

Jeff Gelles

Keyword(s):

Image Processing ◽

Reaction Mechanisms ◽

Transient State ◽

Nanometer Scale ◽

Reaction Intermediates ◽

Enzyme Molecule ◽

Directed Movement ◽

Enzyme Molecules ◽

Individual Enzyme ◽

Single Reaction

Mechanoenzymes are enzymes which use a chemical reaction to power directed movement along biological polymer. Such enzymes include the cytoskeletal motors (e.g., myosins, dyneins, and kinesins) as well as nucleic acid polymerases and helicases. A single catalytic turnover of a mechanoenzyme moves the enzyme molecule along the polymer a distance on the order of 10−9 m We have developed light microscope and digital image processing methods to detect and measure nanometer-scale motions driven by single mechanoenzyme molecules. These techniques enable one to monitor the occurrence of single reaction steps and to measure the lifetimes of reaction intermediates in individual enzyme molecules. This information can be used to elucidate reaction mechanisms and determine microscopic rate constants. Such an approach circumvents difficulties encountered in the use of traditional transient-state kinetics techniques to examine mechanoenzyme reaction mechanisms.

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X-Ray Microanalysis of Nickel and Cobalt Intensified Peroxidase- Antiperoxidase For Verification of Reaction Sites

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100119168 ◽

1985 ◽

Vol 43 ◽

pp. 468-469

Author(s):

A. Angel ◽

K. Miller ◽

V. Seybold ◽

R. Kriebel

Keyword(s):

Reaction Mechanisms ◽

Visual Discrimination ◽

Osmium Tetroxide ◽

Ultrastructural Level ◽

Microscopic Level ◽

Electron Microscopic Level ◽

Electron Microscopic ◽

X Ray ◽

Insoluble Polymer ◽

Cytochemical Reaction

Localization of specific substances at the ultrastructural level is dependent on the introduction of chemicals which will complex and impart an electron density at specific reaction sites. Peroxidase-antiperoxidase(PAP) methods have been successfully applied at the electron microscopic level. The PAP complex is localized by addition of its substrate, hydrogen peroxide and an electron donor, usually diaminobenzidine(DAB). On oxidation, DAB forms an insoluble polymer which is able to chelate with osmium tetroxide becoming electron dense. Since verification of reactivity is visual, discrimination of reaction product from osmiophillic structures may be difficult. Recently, x-ray microanalysis has been applied to examine cytochemical reaction precipitates, their distribution in tissues, and to study cytochemical reaction mechanisms. For example, immunoreactive sites labelled with gold have been ascertained by means of x-ray microanalysis.

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