Related papers: Combining Molecular Dynamics and Experimental Meth…
Management of heat during charging and discharging of Li-ion batteries is critical for their safety, reliability, and performance. Understanding the thermal conductivity of the materials comprising batteries is crucial for controlling the…
The renormalization method is applied to investigate the electron transmission properties of a circuit containing a benzene molecule, in which one of the carbon atoms has been modified so as to simulate displacement in position or…
Temperature dependence of the capacitance of the electrical double layer (EDL) in concentrated electrolytes/ionic liquids has been under debates for decades. To rationalise the capacitance vs temperature dependence, we run molecular…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…
In this paper, a core-shell enhanced single particle model for iron-phosphate battery cells is formulated, implemented, and verified. Starting from the description of the positive and negative electrodes charge and mass transport dynamics,…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Electrophoretic (EP) mobility reversal is commonly observed for strongly charged macromolecules in multivalent salt solutions. This curious effect takes place, e.g., when a charged polymer, such as DNA, adsorbs excess counterions so that…
We construct a coarse-grained molecular dynamics model based on poly(ethylene oxide) and lithium bis-(trifluoromethane)sulfonimide salt to examine the combined effects of temperature and salt concentration on the transport properties. Salt…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
To elucidate the role of fluoroethylene carbonate (FEC) as an additive in the standard carbonate-based electrolyte for Li-ion batteries, the solid electrolyte interphase (SEI) formed during electrochemical cycling on silicon anodes was…
Our goal is to electronically regulate electrochemical cells. For this, we introduced a third element, called the gate, which was placed between the cathode and the anode electrodes of the cell. Voltage applied to this element controlled…
This study presents a comprehensive Multiphysics model for zinc-ion batteries (ZIBs), incorporating electrochemical aspects. The model integrates the mass transport of Zn2+ ions, charge transfer, and solid diffusion to predict performance…