A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation
| Main Author: | Ballantyne, John |
|---|---|
| Other Authors: | Lym, Jonathan, Wittreich, Gerhard R., Vlachos, Dionisios G. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2019
|
| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/b7f7d28ynd |
| ctrlnum |
0.17632-b7f7d28ynd.1 |
|---|---|
| fullrecord |
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<dc><creator>Ballantyne, John</creator><title>A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation</title><publisher>Mendeley</publisher><description>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, and to create input files for kinetic modeling software. Its open-source implementation in Python leverages existing scientific codes, encourages users to write scripts for their needs, and allows the code to be expanded easily. The core classes developed include a statistical mechanical model in which energy modes can be included or excluded to suit the application, empirical models for rapid thermodynamic property estimation, and a reaction model to calculate kinetic parameters or changes in thermodynamic properties. In addition, pMuTT supports other features, such as Brønsted–Evans–Polanyi (BEP) relationships, coverage effects, and ab-initio phase diagrams.</description><subject>Catalysis</subject><subject>Computational Physics</subject><subject>Statistical Mechanics</subject><subject>Thermochemistry</subject><contributor>Lym, Jonathan</contributor><contributor>Wittreich, Gerhard R.</contributor><contributor>Vlachos, Dionisios G.</contributor><type>Other:Dataset</type><identifier>10.17632/b7f7d28ynd.1</identifier><rights>MIT License</rights><rights>http://opensource.org/licenses/MIT</rights><relation>https:/data.mendeley.com/datasets/b7f7d28ynd</relation><date>2019-09-04T14:50:12Z</date><recordID>0.17632-b7f7d28ynd.1</recordID></dc>
|
| format |
Other:Dataset Other |
| author |
Ballantyne, John |
| author2 |
Lym, Jonathan Wittreich, Gerhard R. Vlachos, Dionisios G. |
| title |
A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation |
| publisher |
Mendeley |
| publishDate |
2019 |
| topic |
Catalysis Computational Physics Statistical Mechanics Thermochemistry |
| url |
https:/data.mendeley.com/datasets/b7f7d28ynd |
| contents |
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, and to create input files for kinetic modeling software. Its open-source implementation in Python leverages existing scientific codes, encourages users to write scripts for their needs, and allows the code to be expanded easily. The core classes developed include a statistical mechanical model in which energy modes can be included or excluded to suit the application, empirical models for rapid thermodynamic property estimation, and a reaction model to calculate kinetic parameters or changes in thermodynamic properties. In addition, pMuTT supports other features, such as Brønsted–Evans–Polanyi (BEP) relationships, coverage effects, and ab-initio phase diagrams. |
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IOS7969.0.17632-b7f7d28ynd.1 |
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Universitas Islam Indragiri |
| affiliation |
onesearch.perpusnas.go.id |
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804 |
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library:university library |
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Teknologi Pangan UNISI |
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2816 |
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Artikel mulono |
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7969 |
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INDRAGIRI HILIR |
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RIAU |
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1 |
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IOS7969 |
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2020-04-08T08:24:35Z |
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2020-04-08T08:24:35Z |
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dc |
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1686587577464782848 |
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17.538404 |