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000139145 1001_ $$0P:(DE-Juel1)145207$$aDapp, Wolfgang$$b0$$ufzj
000139145 245__ $$aRedox reactions with empirical potentials: Atomistic battery discharge simulations
000139145 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2013
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000139145 520__ $$aBatteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each atom. Along with exchanging partial charges across bonds, atoms can swap integer charges. With redoxSQE we study the discharge behavior of a nano-battery, and demonstrate that this reproduces the generic properties of a macroscopic battery qualitatively. Examples are the dependence of the battery's capacity on temperature and discharge rate, as well as performance degradation upon recharge.
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000139145 7001_ $$0P:(DE-Juel1)144442$$aMüser, Martin$$b1$$ufzj
000139145 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/1.4817772$$gVol. 139, no. 6, p. 064106 -$$n6$$p064106 -$$tThe @journal of chemical physics$$v139$$x0021-9606$$y2013
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000139145 9141_ $$y2013
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