A computer program package for the analysis, creation, and estimation of generalized reactions - GRACE. I. Generation of elementary reaction network in radical reactions - A/GRACE(I).
スポンサーリンク
概要
- 論文の詳細を見る
The system GRACE generates elementary reaction networks for simple reactions including free radicals, ions and even active sites in heterogeneous catalysis, and also predicts the overall reaction rates and the product distributions in radical reactions in the gas phase where the Arrhenius parameters of elementary reactions are available. In this paper, A/GRACE (part A of GRACE) is explained, which prepares elementary reaction networks for radical reactions. The reactant and the product are represented by square symmetric matrices. The off-diagonal elements represent bond multiplicity, or the number of localized electrons, between corresponding atoms, whereas the diagonal elements imply the number of unshared electrons on radical atoms. A reacting system, an ensemble of the participating molecules, is composed of atom groups, each of which consists of a center atom (usually non-hydrogen) and attached hydrogen atom(s), if any. Firstly, all the possible changes in the atom groups are selected, and the permitted combinations are preapred bearing in mind the equivalent groups in the system and the restrictions optioned. The major restriction is the complexity, <I>i.e.</I>, the number of ruptured or formed bonds. A direct sum of matrices are prepared from one of the combinations, and the elementary reaction is completed by setting the appropriate numerals, 1 or −1, to the outside elements. Secondly, the procedures are repeated until all the feasible networks are prepared. As an illustration the hydrogenation of ethylene over a heterogeneous catalyst has been cited.
- 公益社団法人 日本化学会の論文
著者
関連論文
- CHARACTERIZATION OF Na^+-DEPENDENT BINDING OF [^3H] GLUTAMATE IN CEREBRAL SYNAPTIC MEMBRANES
- Gene Transcription Through Myc Family Members in Eukaryotic Cells
- COUPLING MECHANISMS OF GLUTAMATE RECEPTOR TO ANION CHANNEL IN SYNAPTIC MEMBRANES
- Concentration gradient of oxalate from cortex to papilla in rat kidney
- Possible Involvement of Membrane Phospholipids in Inhibition by Ferrous Ions of [^3H]MK-801 Binding to the Native N-Methyl-D-Aspartate Channel in Rat Brain
- IgE Production after Four Routes of Injections of Japanese Cedar Pollen Allergen without Adjuvant : Crucial Role of Resident Cells at Intraperitoneal or Intranasal Injection Site in the Production of Specific IgE toward the Allergen
- Differential Susceptibility of Cells Expressing Allogeneic MHC or Viral Antigen to Killing by Antigen-Specific CTL
- Leukocyte Integrin - dependent and Antibody - Independent Cytotoxicity of Macrophage against Allografts
- Transcription Factors and Drugs in the Brain
- [^3H] GLUTAMATE BINDING IN MEMBRANOUS PREPARATIONS FROM RAT ADRENAL
- Non-invasive estimation of intraurethral pressure profile from uroflowmetric curve
- MICROASSAY METHODS FOR TAURINE AND CYSTEINE SULFINATE DECARBOXYLASE ACTIVITY
- Two types of allograft-induced cytotoxic macrophage, one against allografts and the other against syngeneic or allogeneic tumor cells
- Artificial Orchestration of Functional NMDAR Channels in HEK293 Cells
- Stereochemical studies of elimination reactions of 2-bromobutane and 2,3-dibromobutane over bivalent-ion exchanged silica gels.
- Stereochemical studies of elimination reactions of 2-bromobutane and 2,3-dibromobutane over alkali-ion exchanged silica gels.
- EFFECT OF TAURINE ON RESPONSES TO NORADRENALINE, ACETYLCHOLINE AND OUABAIN IN ISOLATED AURICLES FROM DIGITALIZED GUINEA PIGS
- Difficulty of Establishing Adsorption Equilibrium in n-Butylamine Titration of Solid Acid Surfaces
- Measurements of Acid-strength Distribution beyond H0=−8.2 of Silica-Alumina Catalysts by UV-Spectrophotometric n-Butylamine Titration Method
- An infrared study of acid sites on silica-alumina catalysts poisoned with sodium hydroxide.
- Catalysis by heteropoly compounds. III. The structure and properties of 12-heteropolyacids of molybdenum and tungsten (H3PMo12-xWxO40) and their salts pertinent to heterogeneous catalysis.
- Catalytic properties of iron oxide. III. Oxidative dehydrogenation of butenes over iron oxide catalysts.
- Nature of catalytically active sites over solid acids. I. Selective poisoning of Lewis acid sites on silica-alumina with pyridine and its application to olefin polymerization.
- The dehydrogenation of cyclohexane by the use of a porous-glass reactor.
- A computer program package for the analysis, creation, and estimation of generalized reactions - GRACE. I. Generation of elementary reaction network in radical reactions - A/GRACE(I).
- A kinetic study of the simultaneous dealkylation and disproportionation of cumene over silica-alumina.
- Catalytic properties of iron oxides. II. Isotopic exchange of oxygen, oxidation of carbon monoxide, and reduction-oxidation mechanism.
- Acidic nature of chemisorption sites on silica-alumina and alumina catalysts. Characterization by UV spectra of adsorbed p-nitroaniline.
- Analysis of thermal desorption curves for heterogeneous surfaces. I. A linear variation of the activation energy of desorption.
- Stereospecific Dehydrobromination of dl- and meso-2,3-Dibromobutanes over Solid Catalysts
- The Catalytic Activity and Selectivity of Acidic Metal Salt Catalysts for n-Butene Isomerization
- Nature of catalytically active sites over solid acids. II. Relationships between acidic properties of silica-alumina and its catalytic activities for olefin polymerization.
- Catalyst Isotope Effect in n-Butene Isomerization Catalyzed by Metal Sulfates
- An estimation of the thermodynamic properties of organic compounds in the ideal gas state. I. Acyclic compounds and cyclic compounds with a ring of cyclopentane, cyclohexane, benzene, or naphthalene.
- Linear free energy relationships in heterogeneous catalysis. XIII. The dehydration of aliphatic alcohols over silica-alumina.