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A kinetic and thermochemical database for organic sulfur ...

27.04.2015  Potential energy surfaces and reaction kinetics were calculated for 40 reactions involving sulfur and oxygen. This includes 11 H2O addition, 8 H2S addition, 11 hydrogen abstraction, 7 beta scission, and 3 elementary tautomerization reactions, which are potentially relevant in the combustion and desulfurizati

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A kinetic and thermochemical database for organic sulfur ...

A kinetic and thermochemical database for organic sulfur and oxy gen compounds The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Citation Class, Caleb A., Jorge Aguilera-Iparraguirre, and William H. Green. “A Kinetic and Thermochemical Database for Organic Sulfur and Oxygen Compounds.” Phys.

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2 – Development of kinetic thermochemical models Clean ...

In this research line, we aim to develop and validate kinetic models for the thermochemical conversion of biomass into drop-in biofuels. We use the data from research line 1 to fit kinetic models of the thermochemical process as well as models for bio-upgrading and refining. The kinetic models will provide reaction rates for biomass consumption and bio-oil production as a

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Thermodynamic and kinetic assessments of ... - pubs.rsc

Solar-driven thermochemical water splitting using non-stoichiometric oxides has emerged as an attractive technology for solar fuel production. The most widely considered oxide for this purpose is ceria, but the extreme temperatures required to achieve suitable levels of reduction introduce challenges in reac

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Approaches to Biomass Kinetic Modelling: Thermochemical ...

Approaches to Biomass Kinetic Modelling: Thermochemical Biomass Conversion Processes Omar Al-Ayed*), Walaa Saadeh Chemical Engineering Department Faculty of Engineering Technology, Al-Balqa Applied University, P. O. Box 15008, 11134 Jordan. Abstract Modeling of biomass pyrolysis kinetics is an essential step towards reactors design for energy production.

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Development of density functionals for thermochemical kinetics

10.08.2004  A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium

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ACS Publications: Chemistry journals, books, and ...

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Surftherm: A program to analyze thermochemical and kinetic ...

01.06.1994  @article{osti_10170995, title = {Surftherm: A program to analyze thermochemical and kinetic data in gas-phase and surface chemical reaction mechanisms}, author = {Coltrin, M E and Moffat, H K}, abstractNote = {This report documents the Surftherm program that analyzes transport coefficient, thermochemical- and kinetic rate information in complex gas-phase and

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Carbonation Kinetics of Fine CaO Particles in a Sound ...

kinetic models, and the experimental data has been obtained. Keywords: calcium looping, fine particles, Concentrating Solar Power (CSP), Thermochemical Energy Storage (TCES), sound-assisted fluidization, kinetics 1. Introduction One of the main challenge for a short-term wider utilization of solar energy, which is characterized by an

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A Python Multiscale Thermochemistry Toolbox (pMuTT) for ...

01.02.2020  Estimating the thermochemical properties of systems is important in many fields such as material science and catalysis. The Python multiscale thermochemistry toolbox (pMuTT) is a Python software library developed to streamline the conversion of ab-initio data to thermochemical properties using statistical mechanics, to perform thermodynamic analysis,

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A kinetic and thermochemical database for organic sulfur ...

A kinetic and thermochemical database for organic sulfur and oxy gen compounds The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Citation Class, Caleb A., Jorge Aguilera-Iparraguirre, and William H. Green. “A Kinetic and Thermochemical Database for Organic Sulfur and Oxygen Compounds.” Phys.

More

A kinetic and thermochemical database for organic sulfur ...

A kinetic and thermochemical database for organic sulfur and oxygen compounds. Caleb A. Class, Jorge Aguilera-Iparraguirre, William H. Green. Biostatistics; Research output: Contribution to journal › Article › peer-review. 12 Scopus citations. Overview; Fingerprint; Abstract. Potential energy surfaces and reaction kinetics were calculated for 40 reactions involving sulfur and

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Thermochemical determinations by the kinetic method — VTT ...

T1 - Thermochemical determinations by the kinetic method. AU - Cooks, Graham. AU - Patrick, Jeffrey. AU - Kotiaho, Tapio. AU - McLuckey, Scott. N1 - Project code: MIMS. PY - 1994. Y1 - 1994. N2 - Under appropriate conditions, the kinetics of the dissociation of molecular cluster ions can yield relative, but quantitative, thermochemical information on the constituent

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2 – Development of kinetic thermochemical models Clean ...

In this research line, we aim to develop and validate kinetic models for the thermochemical conversion of biomass into drop-in biofuels. We use the data from research line 1 to fit kinetic models of the thermochemical process as well as models for bio-upgrading and refining. The kinetic models will provide reaction rates for biomass consumption and bio-oil production as a

More

Thermochemical and kinetic analysis on the addition ...

06.01.1999  Thermochemical and kinetic analysis on the addition reactions of H, O, OH, and HO 2 with 1,3 cyclopentadiene. Xian Zhong, Chemistry and Chemical Engineering Department, New Jersey Institute of Technology and Chemistry Department, Rutgers University, Newark, New Jersey. Search for more papers by this author . Joseph W. Bozzelli, Corresponding Author.

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Optimization of Thermochemical, Kinetic, and ...

15.06.1999  Optimization of Thermochemical, Kinetic, and Electrochemical Factors Governing Partitioning of Radionuclides During Melt Decontamination of

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Poplar Wood Torrefaction: Kinetics, Thermochemistry and ...

The kinetic and thermochemical models for poplar wood torrefaction were developed in the present work. The torrefaction kinetic model satisfactorily fitted the experimental thermogravimetric analysis (TGA) data of poplar wood torrefaction and provided a coherent description of the evolution of torrefaction volatile and solid products in terms of a set of

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Surftherm: A program to analyze thermochemical and kinetic ...

01.06.1994  @article{osti_10170995, title = {Surftherm: A program to analyze thermochemical and kinetic data in gas-phase and surface chemical reaction mechanisms}, author = {Coltrin, M E and Moffat, H K}, abstractNote = {This report documents the Surftherm program that analyzes transport coefficient, thermochemical- and kinetic rate information in complex gas-phase and

More

K-doped CeO2–ZrO2 for CO2 thermochemical ... - pubs.rsc

12.12.2021  Thermochemical H 2 O/CO 2 splitting is a very promising sustainable technology allowing the production of H 2 and CO with only oxygen as the by-product. CeO 2 –ZrO 2 systems are well known thermochemical splitting catalysts, since they combine stability at high temperature with rapid kinetics and redox cyclability.

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Doubly hybrid density functional for accurate descriptions ...

31.03.2009  Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics Ying Zhang , Xin Xu , William A. Goddard Proceedings of the National Academy of Sciences Mar 2009, 106 (13) 4963-4968; DOI: 10.1073/pnas.0901093106

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A kinetic and thermochemical database for organic sulfur ...

A kinetic and thermochemical database for organic sulfur and oxygen compounds. Caleb A. Class, Jorge Aguilera-Iparraguirre, William H. Green. Biostatistics; Research output: Contribution to journal › Article › peer-review. 12 Scopus citations. Overview; Fingerprint; Abstract. Potential energy surfaces and reaction kinetics were calculated for 40 reactions involving sulfur and

More

Thermochemical and kinetic analysis on the addition ...

06.01.1999  Thermochemical and kinetic analysis on the addition reactions of H, O, OH, and HO 2 with 1,3 cyclopentadiene. Xian Zhong, Chemistry and Chemical Engineering Department, New Jersey Institute of Technology and Chemistry Department, Rutgers University, Newark, New Jersey. Search for more papers by this author . Joseph W. Bozzelli, Corresponding Author.

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Thermochemical and kinetic studies of H-abstraction ...

07.01.2022  The kinetic parameters for the H-abstraction reactions calculated for all the studied OPAHs in this work, ... Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms. Comput. Theor. Chem., 1201 (2021), p. 113257, 10.1016/jptc.2021.113257. Article Download PDF Google Scholar. C.-Y. Lin, M.C. Lin.

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Optimization of Thermochemical, Kinetic, and ...

15.06.1999  Optimization of Thermochemical, Kinetic, and Electrochemical Factors Governing Partitioning of Radionuclides During Melt Decontamination of

More

Development of density functionals for thermochemical kinetics

10.08.2004  A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium

More

Effect of Different Kinetic Factors on the Thermochemistry ...

These kinetic parameters not only have effect in the kinetics of the attack reaction but also have a considerable effect on the thermochemical aspect. We will not stop at the stage of the thermodynamic study of the sulfophosphoric attack reaction. Our approach in the future work is to study the kinetic aspect of this last reaction by varying the different kinetic factors influencing

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Poplar Wood Torrefaction: Kinetics, Thermochemistry and ...

The kinetic and thermochemical models for poplar wood torrefaction were developed in the present work. The torrefaction kinetic model satisfactorily fitted the experimental thermogravimetric analysis (TGA) data of poplar wood torrefaction and provided a coherent description of the evolution of torrefaction volatile and solid products in terms of a set of

More

K-doped CeO2–ZrO2 for CO2 thermochemical ... - pubs.rsc

12.12.2021  Thermochemical H 2 O/CO 2 splitting is a very promising sustainable technology allowing the production of H 2 and CO with only oxygen as the by-product. CeO 2 –ZrO 2 systems are well known thermochemical splitting catalysts, since they combine stability at high temperature with rapid kinetics and redox cyclability.

More

Oxidation Kinetics of Magnesium‐Manganese Oxides for High ...

06.08.2020  In this paper, the high temperature (≥ 1000°C) oxidation kinetics of porous magnesium‐manganese oxide structures considered for large‐scale thermochemical energy storage are determined. For this analysis, oxides with Mn/Mg molar ratios of 2/3, 1/1, and 2/1 are synthesized via solid‐state reaction and crushed to a powder with particle sizes ranging from

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Oxidation Kinetics of Magnesium‐Manganese Oxides for High ...

06.08.2020  Subsequently, the kinetic rate law parameters are identified by comparing measured oxygen flow at the reactor outlet to the oxygen output computed using a 1D plug flow reactor model incorporating the postulated kinetic model. Results indicate that the derived bulk kinetic rate law describes the measured oxidation kinetics well and is suited for designing

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