Related papers: Electro-Chemo-Mechanical Model for Polymer Electro…
Charge transport in porous electrodes is foundational for modern energy storage technologies like supercapacitors, fuel cells, and batteries. Supercapacitors in particular rely solely on storing energy in charged pores. Here, we simulate…
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…
The association between polyelectrolytes (PEs) of the same size but opposite charge is systematically studied in terms of the potential of mean force (PMF) along their center-of-mass reaction coordinate via coarse-grained, implicit-solvent,…
The behavior of polymers in combined flow and electric fields underlies many manufacturing processes but remains poorly understood. To address this, we model charged polymers across scales. We extend the original Rouse model for a…
We use the strongly temperature-dependent ionic mobility in polymer electrolytes to 'freeze in' specific ionic charge environments around a nanowire using a local wrap-gate geometry. This enables us to set both the threshold voltage for a…
All living cells transport molecules and ions across membranes, often against concentration gradients. This active transport requires continual energy expenditure and is clearly a nonequilibrium process for which standard equilibrium…
Battery degradation, which is the reduction of performance over time, is one of the main roadblocks to the wide deployment of lithium-ion batteries. Physics-based models, such as those based on the Doyle-Fuller-Newman model, are invaluable…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
Thermoelectric devices are heat engines, which operate as generators or refrigerators using the conduction electrons as a working fluid. The thermoelectric heat-to-work conversion efficiency has always been typically quite low, but much…
The phase separation of oppositely-charged polyelectrolytes in solution is of current interest . In this work we study the driving force for polyelectrolyte complexation using molecular dynamics simulations. We calculate the potential of…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
As one of the most promising next-generation energy storage device, lithium metal batteries have been extensively investigated. However, the poor safety issue and undesired lithium dendrites growth hinder the development of lithium metal…
Electrochemical phenomena in biology often unfold in confined geometries where micrometer- to millimeter-scale domains coexist with nanometer-scale interfacial diffuse charge layers. We analyze a model lipid membrane-electrolyte system…
A parallel plate capacitor containing an electrolytic solution is the simplest model of a supercapacitor, or electric double layer capacitor. Using both analytical and numerical techniques, we solve the Poisson-Nernst-Planck equations for…
This is the first quantitative analysis of mechanical reliability of all-solid state batteries. Mechanical degradation of the solid electrolyte (SE) is caused by intercalation-induced expansion of the electrode particles, within the…
This paper examines the response of electrolyte-saturated polymer gels, embedded with charged spherical inclusions, to a weak gradient of electrolyte concentration. These composites present a model system to study microscale electrokinetic…
To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
Polymer translocation experiments typically involve anionic polyelectrolytes such as DNA molecules driven through negatively charged nanopores. Quantitative modelling of polymer capture to the nanopore followed by translocation therefore…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
Structural and thermodynamic properties of the model solution containing charged oligomers and the equivalent number of counterions were studied by means of the canonical Monte Carlo simulation technique. The oligomers are represented as…