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| 001 | 139145 | ||
| 005 | 20210129212446.0 | ||
| 024 | 7 | _ | |a 10.1063/1.4817772 |2 doi |
| 024 | 7 | _ | |a 1089-7690 |2 ISSN |
| 024 | 7 | _ | |a 0021-9606 |2 ISSN |
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| 024 | 7 | _ | |a pmid:23947842 |2 pmid |
| 037 | _ | _ | |a FZJ-2013-05152 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Dapp, Wolfgang |0 P:(DE-Juel1)145207 |b 0 |u fzj |
| 245 | _ | _ | |a Redox reactions with empirical potentials: Atomistic battery discharge simulations |
| 260 | _ | _ | |a Melville, NY |c 2013 |b American Institute of Physics |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1384771275_17439 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
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| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each atom. Along with exchanging partial charges across bonds, atoms can swap integer charges. With redoxSQE we study the discharge behavior of a nano-battery, and demonstrate that this reproduces the generic properties of a macroscopic battery qualitatively. Examples are the dependence of the battery's capacity on temperature and discharge rate, as well as performance degradation upon recharge. |
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| 588 | _ | _ | |a Dataset connected to CrossRef, juser.fz-juelich.de |
| 700 | 1 | _ | |a Müser, Martin |0 P:(DE-Juel1)144442 |b 1 |u fzj |
| 773 | _ | _ | |a 10.1063/1.4817772 |g Vol. 139, no. 6, p. 064106 - |0 PERI:(DE-600)1473050-9 |n 6 |p 064106 - |t The @journal of chemical physics |v 139 |y 2013 |x 0021-9606 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/139145/files/FZJ-2013-05152.pdf |y OpenAccess |
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| 914 | 1 | _ | |y 2013 |
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