相关论文: Mechanisms and Stability of Li Dynamics in Amorpho…
Polycrystalline solid-state ionic conductors (PolySSICs) are key energy materials for all-solid-state Li-ion batteries (LIBs). However, achieving room-temperature ionic conductivity comparable to that of liquid electrolytes ($\sigma \sim…
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and mechanically stable biopolymer pectin. We simulate a highly…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
In this paper we develop an analytical framework for the study of electrochemical impedance of mixed ionic and electronic conductors (MIEC). The framework is based on first-principles and it features the coupling of electrochemical…
Interfacial thermal transport between electrodes and polymer electrolytes can play a crucial role in the thermal management of solid-state lithium-ion batteries (SLIBs). Modifying the electrode surface with functional molecules can…
Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force…
Transport mechanism in the normal state of high-$T_c$ superconductors is described using the well known Fermi-Dirac statistics in which an additional restrictive constraint is introduced so as to capture the variation of resistivity with…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
The solid electrolyte interphase (SEI) is regarded as the most complex but the least understood constituent in secondary batteries using liquid and solid electrolytes. The nanostructures of SEIs were recently reported to be equally…
We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…
In the pursuit of urgently-needed, energy dense solid-state batteries for electric vehicle and portable electronics applications, halide solid electrolytes offer a promising path forward with exceptional compatibility against high-voltage…
(abridged) We present results of the disorder-induced metal-insulator-transition (MIT) in three-dimensional amorphous indium-oxide films. The amorphous version studied here differs from the one reported earlier [PRB 46, 10917 (1992)] in…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…
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.…
Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understanding of the dendrite formation mechanism is essential for…
The path toward Li-ion batteries with higher energy-densities will likely involve use of thin lithium metal (Li) anode (<50 $\mu$m in thickness), whose cyclability today remains limited by dendrite formation and low Coulombic efficiency.…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…