Molecular Simulations of Energy Materials
The continuous rise in global energy demand, together with the depletion of conventional resources, places increasing pressure on the scientific community to develop materials that enable clean, efficient, and sustainable energy generation, storage, and utilization. The phenomena underlying these pr...
I tiakina i:
| Hōputu: | Online |
|---|---|
| Reo: | Ingarihi |
| I whakaputaina: |
MDPI - Multidisciplinary Digital Publishing Institute
2026
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| Ngā marau: | |
| Urunga tuihono: | ONIX_20260416T142754_9783725859092_4 |
| Ngā Tūtohu: |
Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!
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| _version_ | 1869522473751412736 |
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| collection | Directory of Open Access Books |
| description | The continuous rise in global energy demand, together with the depletion of conventional resources, places increasing pressure on the scientific community to develop materials that enable clean, efficient, and sustainable energy generation, storage, and utilization. The phenomena underlying these processes are inherently complex, often occurring simultaneously across multiple spatial (from atomic to macroscopic) and temporal (from femtoseconds to years) scales. While experimental investigations remain fundamental to the study of energy and environmental systems, our understanding of material behavior under extreme conditions—particularly at the microscopic level—remains limited. Computational molecular science has therefore become an indispensable complement, offering powerful tools to analyze and describe the mechanisms governing these phenomena. Molecular simulations, including static calculations, Molecular Dynamics, and Monte Carlo methods, rely on intra- and intermolecular forces determined at quantum, classical, or coarse-grained levels. These approaches provide essential insights into the structure and dynamics of energy materials and help interpret experimental data. The integration of particle-based and continuum methods within multiscale frameworks further enhances our ability to capture the hierarchical nature of processes in energy and environmental materials. Collectively, these computational methodologies form a vital foundation for understanding, predicting, and optimizing the behavior of energy materials. |
| format | Online |
| id | doab-20.500.12854ir-175049 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2026 |
| publishDateRange | 2026 |
| publishDateSort | 2026 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-1750492026-04-16T18:41:07Z Molecular Simulations of Energy Materials Chihaia, Viorel Sutmann, Godehard Molecular Simulations Quantum Chemistry Solid State Atomistic Modeling Nanoscale Mesoscale Multiscale Energy Materials thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology The continuous rise in global energy demand, together with the depletion of conventional resources, places increasing pressure on the scientific community to develop materials that enable clean, efficient, and sustainable energy generation, storage, and utilization. The phenomena underlying these processes are inherently complex, often occurring simultaneously across multiple spatial (from atomic to macroscopic) and temporal (from femtoseconds to years) scales. While experimental investigations remain fundamental to the study of energy and environmental systems, our understanding of material behavior under extreme conditions—particularly at the microscopic level—remains limited. Computational molecular science has therefore become an indispensable complement, offering powerful tools to analyze and describe the mechanisms governing these phenomena. Molecular simulations, including static calculations, Molecular Dynamics, and Monte Carlo methods, rely on intra- and intermolecular forces determined at quantum, classical, or coarse-grained levels. These approaches provide essential insights into the structure and dynamics of energy materials and help interpret experimental data. The integration of particle-based and continuum methods within multiscale frameworks further enhances our ability to capture the hierarchical nature of processes in energy and environmental materials. Collectively, these computational methodologies form a vital foundation for understanding, predicting, and optimizing the behavior of energy materials. 2026-04-16T18:41:00Z 2026-04-16T18:41:00Z 2025 book ONIX_20260416T142754_9783725859092_4 9783725859092 9783725859108 https://directory.doabooks.org/handle/20.500.12854/175049 eng application/octet-stream Attribution 4.0 International https://mdpi.com/books/ https://mdpi.com/books/pdfview/book/11949 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-7258-5910-8 10.3390/books978-3-7258-5910-8 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783725859092 9783725859108 134 CH open access |
| spellingShingle | Molecular Simulations Quantum Chemistry Solid State Atomistic Modeling Nanoscale Mesoscale Multiscale Energy Materials thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology Molecular Simulations of Energy Materials |
| title | Molecular Simulations of Energy Materials |
| title_full | Molecular Simulations of Energy Materials |
| title_fullStr | Molecular Simulations of Energy Materials |
| title_full_unstemmed | Molecular Simulations of Energy Materials |
| title_short | Molecular Simulations of Energy Materials |
| title_sort | molecular simulations of energy materials |
| topic | Molecular Simulations Quantum Chemistry Solid State Atomistic Modeling Nanoscale Mesoscale Multiscale Energy Materials thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology |
| topic_facet | Molecular Simulations Quantum Chemistry Solid State Atomistic Modeling Nanoscale Mesoscale Multiscale Energy Materials thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology |
| url | ONIX_20260416T142754_9783725859092_4 |