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The formation of complexes between like-charged polyelectrolytes challenges conventional electrostatic intuition and highlights the central role of ions in mediating macromolecular organization. Here, we investigate the salt-dependent…
Amorphous polymers are known as thermal insulators, increasing their thermal conductivities have not been guided by fully understood physics. In this work, we use molecular dynamics simulations to study the thermal transport mechanism of…
We revisit the theory of ion transport in parallel-plate channels and also discuss how the wettability of a solid and the mobility of adsorbed surface charges impact the transport of ions. It is shown that depending on the ratio of the…
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
The efficiency of nanopore-based polymer sensing devices depends on the fast capture of anionic polyelectrolytes by negatively charged pores. This requires the cancellation of the electrostatic barrier associated with repulsive polymer-pore…
We investigate the steady-state electronic transport through a suspended dimer molecule coupled to leads. When strongly coupled to a vibrational mode, the electron transport is enhanced at the phonon resonant frequency and higher-order…
Glass formation and reorientational motions are widespread, but often-neglected features of deep eutectic solvents, although both can be relevant for the technically important ionic conductivity at room temperature. Here we investigate…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…
There has been tremendous experimental progress in the last decade in identifying the structure and function of biological pores (ion channels) and fabricating synthetic pores. Despite this progress, many questions still remain about the…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
In this work, we systematically investigate the spectral and transport properties of exciton-polaritons under the explicit influence of intermolecular vibrational coupling, which introduces dynamic disorder. In the context of a…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
Ionically-conducting plastic crystals are possible candidates for solid-state electrolytes in energy-storage devices. Interestingly, the admixture of larger molecules to the most prominent molecular PC electrolyte, succinonitrile, was shown…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
Superionic ices with highly mobile protons within the stable oxygen sub-lattice occupy an important proportion of the phase diagram of ice and widely exist in the interior of icy giants and throughout the universe. Understanding the thermal…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…