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The complexity of biomolecular interactions necessitates advanced methodologies to accurately capture their behavior in solution. In this work, we focus on monoclonal antibodies and adopt a multi-scale coarse-graining strategy for their…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
Ion mobility and ionic conductance in nanodevices are known to deviate from bulk behavior, a phenomenon often attributed to surface effects. We demonstrate that dielectric mismatch between the electrolyte and the surface can qualitatively…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
Organic electrochemical transistors are extensively studied for applications ranging from bioelectronics to analog and neuromorphic computing. Despite significant advances, the fundamental interactions between the polymer semiconductor…
Molecular dynamics simulations for aqueous sodium chloride solutions were carried out at various concentrations. Supplementary to the Debye-H\"uckel theory, reversible transient nucleation of ions was observed even in dilute solutions. The…
We study the appearance of large-scale dynamical heterogeneities in a simplified model of a driven, dissipative granular system. Simulations of steady-state gravity-driven flows of inelastically colliding hard disks show the formation of…
We present a "fluid dynamics video" showing results from direct numerical simulations of electrokinetic transport in a binary electrolyte in two systems: (1) next to an ion-selective membrane and (2) around a metallic cylinder. The…
We study the crossover between liquid and solid electron phases in a two-dimensional harmonic trap as the density is progressively diluted. We infer the formation of geometrically ordered phases from charge distributions and pair…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
We analyze solutions of strongly charged chains bridged by linkers such as multivalent ions. The gelation induced by the strong short range electrostatic attractions is dramatically suppressed by the long range electrostatic correlations…
An important question in understanding the structure of ionic liquids is whether ions are truly "free" and mobile which would correspond to a concentrated ionic melt, or are rather "bound" in ion pairs, that is a liquid of ion pairs with a…
The classical Debye-Huckel (DH) theory clearly accounts for the origin of screening in electrolyte solutions and works rather well for dilute electrolyte solutions. While the Debye screening length decreases with the ion concentration and…
Porous carbons are used in a wide range of applications, including electrochemical double layer capacitors for energy storage, in which electrolyte ion properties under confinement are crucial for the performance of the systems. While many…
The stochastic dynamics of tracers arising from hydrodynamic fluctuations in a driven electrolyte is studied using a self-consistent field-theory framework in all dimensions. A plethora of scaling behaviour that includes two distinct…
We study the complex formation between one long polyanion chain and many short oligocation chains by computer simulations. We employ a coarse-grained bead-spring model for the polyelectrolyte chains, and model explicitly the small salt…
Ion conducting polymers have a biphasic character with crystalline as well as amorphous phases. There is moreover, a dynamic disorder due to motion of polymer chain segments. The PEO-NH$_4$ClO$_4$ system undergoes a crossover from a…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
Classical thermodynamics and statistical mechanics describe systems in which nothing interacts with nothing. Even the highly refined theory of simple fluids does not deal very well with electrical interactions, boundary conditions, or…