Related papers: Excess Density as a Descriptor for Electrolyte Sol…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
In this article the Butler-Volmer equation used in describing Lithium-ion (Li-ion) batteries is discussed. First, a complete mathematical model based on a macro-homogeneous approach developed by Neuman is presented. Two common mistakes…
Electrolyte gating is a powerful technique for accumulating large carrier densities in surface two-dimensional electron systems (2DES). Yet this approach suffers from significant sources of disorder: electrochemical reactions can damage or…
Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as a main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of "cathode electrolyte…
We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic…
It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…
We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well…
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
We investigate the complexation of a highly charged sphere with a long flexible polyelectrolyte, \textit{both negatively charged} in salt free environment. Electroneutrality is insured by the presence of divalent counterions. Using…
Polyelectrolyte microcapsules loaded with fluorescent dyes have been proposed as biosensors to monitor local pH and ionic strength for diagnostic purposes. In the case of charged microcapsules, however, the local electric field can cause…
Density functional theory and ab initio molecular dynamics simulations are applied to investigate the initial steps of ethylene carbonate (EC) decomposition on spinel Li(0.6)Mn(2)O(4) (100) surfaces. EC is a key component of the electrolyte…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
Classical molecular dynamics (MD) simulations and quantum chemical density functional theory (DFT) calculations have been employed in the present study to investigate the solvation of lithium cations in pure organic carbonate solvents…
A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction solute/solvent is controlled by tuning the energy…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Crack growth in lithium-ion battery electrodes is typically detrimental and undesirable. However, recent experiments suggest that stabilized fracture of cathode active materials in liquid electrolytes can increase electrochemically active…
Accurate estimation of the internal states of lithium-ion batteries is key towards improving their management for safety, efficiency and longevity purposes. Various approaches exist in the literature in this context, among which designing…
Properties of polyelectrolytes in tetravalent salt solutions are intensively investigated by a coarse-grained model. The concentration of salt and the size of tetravalent counterions are found playing a decisive role on chain properties. If…
Batteries are the most abundant form of electrochemical energy storage. Lithium and sodium ion batteries account for a significant portion of the battery market, but high-performance electrochemically active materials still need to be…