Related papers: Ion Binding Sites and their Representations by Qua…
We wish to understand the macroscopic plastic behaviour of metals by upscaling the micro-mechanics of dislocations. We consider a highly simplified dislocation network, which allows our microscopic model to be a one dimensional particle…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
This work is devoted to the derivation and the matematical study of a new model for water-soluble polymers and metal ions interactions, which are used in chemistry for their wide range of applications. First, we motivate and derive a model…
Trapped ions are among the leading candidates for quantum computing technologies. Interfacing ion qubits in separate traps and interfacing ion qubits with superconducting qubits are two of the many challenges to scale up quantum computers.…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
The forces between charged macromolecules, usually given in terms of osmotic pressure, are highly affected by the intervening ionic solution. While in most theoretical studies the solution is treated as a homogeneous structureless…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Conjugated polymers are observed to aggregate in solution. To account for this observation we propose a inter-chain binding mechanism based on the intermolecular tunneling of the delocalized $\pi$-electrons occurring at points where the…
Ionic Coulomb blockade (ICB) is an electrostatic phenomenon recently discovered in low-capacitance ion channels/nanopores. Depending on the fixed charge that is present, ICB strongly and selectively influences the ease with which a given…
How stochastic, microscopic events generate deterministic, macroscopic properties is a fundamental question in physics. We address this question by developing a quantum master equation model for concentrated radical solutions, where random…
A novel statistical model for the cooperative binding of monomeric ligands to a linear lattice is developed to study the interaction of ionic surfactant molecules with flexible polyion chain in dilute solution. Electrostatic binding of a…
In view of the wide success of molecular quasi-chemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development has important practical consequences in the common cases that the packing contribution…
We present a personal view on the current state of statistical mechanics of Coulomb fluids with special emphasis on the interactions between macromolecular surfaces, concentrating on the weak and the strong coupling limits. Both are…
We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…
A microscopic model of the effect of unbinding in diffusion limited aggregation based on a cellular automata approach is presented. The geometry resembles electrochemical deposition - ``ions'' diffuse at random from the top of a container…
Heavy-ion collisions at small beam energies have the potential to reveal the rich phase structure of QCD at nonzero temperature and density. Among the possible phases are regimes which feature periodic modulations of the spatial structure,…
A simulation study demonstrates that localization can arise as the result of the breakdown of stable quasi-crystal-like atomic configurations. Samples produced at elevated quench rates and via more energetic processes contain a lower…
The electrostatic screening length predicted by Debye-H\"uckel theory decreases with increasing ionic strength, but recent experiments have found that the screening length can instead increase in concentrated electrolytes. This phenomenon,…