We present an implicit solvent model based on the extended reference interaction site model (XRISM) integral equation theory, which is a molecular theory of solvation. The solvation free energy is composed of additive potentials of mean force (PMF) of various functional groups. The XRISM theory is applied to determine the PMF of each group in water and NaBr electrolyte solutions. The method has...

A scheme to model the dependence of a solute redox potential on the supporting electrolyte is proposed, and the results are compared to experimental observations and other reported theoretical models. An improved agreement with experiment is exhibited if the effect of the supporting electrolyte on the redox potential is modeled through a concentration change induced via ion pair formation with ...

Background: Electrolyte and acid-base disturbances are common in critically ill patients. Their relationship with hospital mortality has not been clearly clarified. Methods: A retrospective propensity score matched analysis was used to evaluate the effects of electrolyte and acid-base disturbances on hospital mortality in critically ill patients from 2014 to 2015 in our hospital. Multiple logis...

Understanding of the complex electrochemical, transport, and phase-change phenomena in Li-S cells requires experimental characterization in tandem with mechanistic modeling. However, existing Li-S models currently contradict some key features of experimental findings, particularly the evolution of cell resistance during discharge. We demonstrate that, by introducing a concentration-dependent el...

The material balance used previously in one-dimensional mathematical models of porous electrodes is invalid when there is a nonzero volume change associated with the reaction. It is shown here how the material balance should be modified either to account for a loss in volume, or to account for an inflow of electrolyte from the header into the active pores. A one-dimensional mathematical model i...

Laboratoire d’Electrochimie Physique et Fédérale de Lausanne (EPFL), Rue de l’In E-mail: pekka.peljo@ep.ch Department of Thermodynamics, Faculty Moliner, 50, E-46100 Burjasot, Spain † Electronic supplementary information description, justication of model assum Fermi level changes upon NP collision double layer capacitance of an electrode models, 3D plots corresponding to the co electrolyte co...

The paper focuses on the conductivity of the fuel cell electrolyte in a membraneless glucose-fueled alkaline fuel cell. The electrolyte conductivity is interpreted using simple physical models, considering either the empirical behavior of the solution’s viscosity, or the consideration of ions and molecules colliding in solutions. The conductivity is expressed as a function of KOH and glucose co...