Related papers: Ab initio intermolecular interactions mediate ther…
Bio-molecules are active agents in that they consume energy to perform tasks. The standard theoretical description, however, considers only a system-external work agent. Fluctuation theorems, for example, do not allow work-exchange between…
This Thesis explores how tools from Statistical Physics and Information Theory can help us describe and understand complex systems. In the first part, we study the interplay between internal interactions, environmental changes, and…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
A material whose electrons are correlated can affect electron dynamics across the interface with another material. Such a "proximity effect" can have several manifestations, from order parameter leakage to generated effective interactions.…
We show that a quantum Otto cycle in which the medium, an interacting ultracold gas, is driven between a superfluid and an insulating phase can outperform similar single particle cycles. The presence of an energy gap between the two phases…
Turing patterns are a central paradigm for describing spatial patterns in nature. The corresponding theory of reaction-diffusion dynamics combines ideal diffusion with nonlinear reactions, resulting in patterns when species diffuse at…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
Self-propulsion allows living systems to display unusual collective behavior. Unlike passive systems in thermal equilibrium, active matter systems are not constrained by conventional thermodynamic laws. A question arises however as to what…
We discuss a class of models for particulate gels in which the particle contacts are described by an effective interaction combining a two-body attraction and a three-body angular repulsion. Using molecular dynamics, we show how varying the…
In order to provide a formally correct thermodynamical description of inhomogeneous fluids valid on all length scales down to the classical limit we postulate that all extensive quantities have locally extensive analogues. We derive local…
In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This…
The previously proposed approach for the microscopic description of the critical behavior of Morse liquids based on the cell fluid model is applied to the case where the parameters of the Morse interaction potential correspond to alkali…
We introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system, and argue that it offers lessons for real molecular collisions in…
Information thermodynamics relates the rate of change of mutual information between two interacting subsystems to their thermodynamics when the joined system is described by a bipartite stochastic dynamics satisfying local detailed balance.…
Within a general theoretical framework we study the effective, deformation-induced interaction between two colloidal particles trapped at a fluid interface in the regime of small deformations. In many studies, this interaction has been…
This work presents a tentative discussion of certain aspects of energy behavior in the context of mathematical fluid dynamics. While some observations are made regarding certain patterns in energy behavior under particular conditions, the…
We investigate how microscopic features of interparticle potentials influence macroscopic critical point parameters. Our analytical calculations are based on the cell model for continuous many-particle systems. We explore two types of pair…
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…