相关论文: Electrophilicity as a Possible Descriptor of the K…
Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental…
Thermodynamics and kinetics are thought to be linked in glass transitions. The quantitative predictions of -relaxation activation barriers provided by the theory of glasses based on random first order transitions are compared with…
The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a theory of electric field catalysis requires treatment of the…
Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
In the last years, the potential of using ionic liquids (IL)s as an environment for nanoparticle (NP) synthesis has been demonstrated and in particular, triggering NP formation in ILs by electron irradiation has been reported as a very…
Enzymes have been recently found to exhibit enhanced diffusion due to their catalytic activities. A recent experiment [C. Riedel et al., Nature 517, 227 (2015)] has found evidence that suggests this phenomenon might be controlled by the…
We study a mesoscopic model of a chemically active colloidal particle which on certain parts of its surface promotes chemical reactions in the surrounding solution. For reasons of simplicity and conceptual clarity, we focus on the case in…
We propose an analytic formula for the non-local Fisher information functional, or electronic kinetic correlation term, appearing in the expression of the kinetic density functional. Such an explicit formula is constructed on the basis of…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
In this work we aim to highlight a close analogy between cooperative behaviors in chemical kinetics and cybernetics; this is realized by using a common language for their description, that is mean-field statistical mechanics. First, we…
For a paradigmatic model of chemotaxis, we analyze the effect how a nonzero affinity driving receptors out of equilibrium affects sensitivity. This affinity arises whenever changes in receptor activity involve ATP hydrolysis. The…
The paper deals with relationships between the individual transmembrane fluxes of binary electrolyte solution components and the experimentally measurable quantities describing rates of transfer processes, namely, the electric current, the…
The dynamical properties and diffusive behavior of a collection of mutually interacting particles are numerically investigated for two types of long-range interparticle interactions: Coulomb-electrostatic and dipole-electrodynamic. It is…
The aim of the paper is to study the renormalizations of the charge and of the screening length that appear in the large-distance behavior of the effective pairwise interaction between two charges in a dilute electrolyte solution, both…
The nature of electron correlations in bilayer graphene has been investigated. An analytic expression for the radial distribution function is derived for an ideal electron gas and the corresponding static structure factor is evaluated. We…
Electrochemical kinetics at electrode-electrolyte interfaces are crucial to understand high-rate behavior of energy storage devices. Phase transformation of electrodes is typically treated under equilibrium thermodynamic conditions, while…
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correlation functional. Here, we demonstrate using the example case…
Explicit expressions are determined for the photon correlation function of ``blinking'' quantum systems, i.e. systems with different types of fluorescent periods. These expressions can be used for a fit to experimental data and for…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…