相关论文: Nanothermodynamic description and molecular simula…
Heat-based cancer treatment, so-called hyperthermia, can be used to destroy tumour cells directly or to make them more susceptible to chemotherapy or radiation therapy. To apply heat locally, iron oxide nanoparticles are injected into the…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…
We present a thermodynamic description of ultracold gases with dipolar interactions which properly accounts for the long-range nature and broken rotation invariance of the interactions. It involves an additional thermodynamic field…
This article covers thermodynamic, dynamic, and kinetic models that are suitable for the analysis of wetting, adsorption, and related interfacial phenomena in colloidal and multiphase systems. Particular emphasis is made on describing…
Fluidic maldistribution in microscale multichannel devices requires deep understanding to achieve optimized flow and heat transfer characteristics. A thorough computational study has been performed to understand the concentration and…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
In this paper we present the molecular theory of viscosity of confined fluids in small or nano systems. This theory is also applicable to the interfacial viscosity. The basis of this research work is the Enskog kinetic theory and the…
We study how confining the equilibrium hard-sphere fluid to restrictive one- and two-dimensional channels with smooth interacting walls modifies its structure, dynamics, and entropy using molecular dynamics and transition-matrix Monte Carlo…
This thesis investigates the interactions of different degrees of freedom of one joint system within the theory of stochastic thermodynamics. First, a comprehensive introduction to the subjects of stochastic processes, information theory…
We study the kinetics of assembly of two plates of varying hydrophobicity, including cases where drying occurs and water strongly solvates the plate surfaces. The potential of mean force and molecular-scale hydrodynamics are computed from…
A complete thermodynamical analysis for a non-reacting binary mixture exhibiting the features of a third grade fluid is analyzed. The constitutive functions are allowed to depend on the mass density of the mixture and the concentration of…
We develop a simulational methodology allowing for simulation of the pressure-driven flow in the pore with flat and polymer-modified walls. Our approach is based on dissipative particle dynamics and we combine earlier ideas of fluid-like…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
Temperature is a fundamental parameter in the study of physical phenomena. At the nanoscale, local temperature differences can be harnessed to design novel thermal nanoelectronic devices or test quantum thermodynamical concepts. Determining…
Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous glass transitions as well as the complex interplay between…
Nanopores are both a tool to study single-molecule biophysics and nanoscale ion transport, but also a promising material for desalination or osmotic power generation. Understanding the physics underlying ion transport through nano-sized…
In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…
The effect of an axial temperature gradient on the flow profile and the induced streaming potential of a pressure-driven symmetric electrolyte in a slit channel is investigated. Based on the non-isothermal Nernst-Planck equations as well as…
The contact line (CL) is where solid, liquid and vapor phases meet, and Young's equation describes the macroscopic force balance of the interfacial tensions between these three phases. These interfacial tensions are related to the nanoscale…