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The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
In this paper we propose a new mathematical model describing the effect of phosphocitrate (PC) on sodium sulphate crystallization inside bricks. This model describes salt and water transport, and crystal formation in a one dimensional…
Molecular motion through pores plays a crucial role in various natural and industrial processes. One of the most fascinating features of biological channel-facilitated transport is a stochastic gating process, when the channels dynamically…
Trapped ions are considered one of the best candidates to perform quantum information processing. By interacting them with laser beams they are, somehow, easy to manipulate, which makes them an excellent choice for the production of…
The mixed alkali or mixed mobile ion effect in glasses manifests itself by strong nonlinear variations of ionic transport properties upon mixing of different types of mobile ions. We develop a theory for this effect based on thermally…
Polymer electrolytes typically exhibit diminished ionic conductivity due to the presence of correlation effects between the cations and anions. Microscopically, transient ionic aggregates, e.g. {\it ion-pairs}, {\it ion-triplets} or higher…
Neural variability plays a central role in neural coding and neuronal network dynamics. Unreliability of synaptic transmission is a major source of neural variability: synaptic neurotransmitter vesicles are released probabilistically in…
We study a two-user cognitive channel, where the primary flow is sporadic, cannot be re-designed and operating below its link capacity. To study the impact of primary traffic uncertainty, we propose a block activity model that captures the…
We studied the interaction between salts and surfactants on the water surface using heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectroscopy. We used sodium dodecyl sulfate (SDS) as a prototype surfactant system at 75…
A well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion…
We study the stability and information encoding capacity of synchronized states in a neuronal network model that represents part of thalamic circuitry. Our model neurons have a Hodgkin-Huxley-type low threshold Calcium channel, display post…
The rational development of specific inhibitors for the ~500 protein kinases encoded in the human genome is impeded by a poor understanding of the structural basis for the activity and selectivity of small molecules that compete for ATP…
Self-sustained neural activity in the absence of ongoing external input is a fundamental feature of nervous system dynamics, yet the conditions under which it can emerge in biophysically grounded network models remain incompletely…
Potassium (K$^+$) channels regulate the flux of K$^+$ ions through cell membranes and plays significant roles in many physiological functions. This work studies the KcsA potassium channel, including the selectivity and current-voltage (IV)…
Efficient and safe energy storage technologies are essential for realizing a sustainable and electrified society. Among the key challenges, the design of superionic conductors for all-solid-state batteries often faces a fundamental…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
A trapped ion immersed in a neutral bath shows long-lived atom-ion complexes that significantly alter its chemical properties, and, thus the ion stability. In this work, we present a general study of trapped ion-atom scattering with the ion…
Ion channels form pores across the lipid bilayer, selectively allowing inorganic ions to cross the membrane down their electrochemical gradient. While the study of ion desolvation free-energies have attracted much attention, the role of…
Charge regulation is a fundamental mechanism in most chemical, geochemical, and biochemical systems. Various minerals surfaces and proteins are well-known to change their charge state as a function of the activity of the hydronium ions,…
BACKGROUND: Primary aldosteronism is the most common form of secondary hypertension. The most frequent genetic cause of aldosterone-producing adenomas is somatic mutations in the potassium channel KCNJ5. They affect the ion selectivity of…