Related papers: Integrating Molecular Dynamics Simulations and Exp…
We introduce a mesoscopic hydrodynamic model for drops of binary mixtures of volatile partially wetting liquids on brush-covered substrates, i.e., we model the coupled dynamics of spreading, evaporation, imbibition, diffusion and partial…
Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
The entropies of molecules in solution are routinely calculated using gas phase formulae. It is assumed that, because implicit solvation models are fitted to reproduce free energies, this is sufficient for modeling reactions in solution.…
Molecular dynamics is often considered as a numerical experiment. The error bars on the results are therefore mandatory, but sometimes difficult to determine and computationally demanding. As a low-cost approach, we describe the application…
We consider the Mode Coupling Theory (MCT) of Glass transition for a Binary fluid. The Equations of Nonlinear Fluctuating Hydrodynamics are obtained with a proper choice of the slow variables corresponding to the conservation laws. The…
Understanding fluid phase behavior in high pressure and high temperature conditions is crucial for developing high-fidelity simulations of chemically reacting flows in liquid-fueled combustion systems. The study of vapor-liquid equilibrium…
We investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
The goal of inverse self-assembly is to design inter-particle interactions capable of assembling the units into a desired target structure. The effective assembly of complex structures often requires the use of multiple components, each new…
We make phenomenological predictions for particle spectra and elliptic flow in heavy-ion collisions using 3+1d anisotropic hydrodynamics (aHydro) including the effects of both shear and bulk viscosities. The dynamical equations necessary…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
The efficient mixing of fluids is key in many applications, such as chemical reactions and nanoparticle precipitation. Detailed experimental measurements of the mixing dynamics are however difficult to obtain, and so predictive numerical…
We experimentally investigate the evaporation dynamics of sessile droplets of a fixed volume consisting of different compositions of ethanol-water binary mixture at different substrate temperatures (T_s). At T_s=25oC, we observe…
The dynamics of thin volatile droplets comprising of binary mixtures deposited on a heated substrate are investigated. Using lubrication theory, we develop a novel one-sided model to predict the spreading and retraction of an evaporating…
We investigate the effect of distinct bonding energies on the onset of criticality of low functionality fluid mixtures. We focus on mixtures of particles with two and three patches as this includes the mixture where 'empty' fluids were…
A binary fluid mixture in contact with lateral particle reservoirs is considered. By imposing different particle concentrations in these reservoirs, the system can be maintained under controlled non-equilibrium conditions. Previous…
The metastable region of binary mixtures is examined with the PC-SAFT equa-tion of state (EOS) and compared to molecular simulations. The studied mixtures are Methane + Ethane, Methanol + Ethanol, Carbon Dioxide + Toluene, Carbon Dioxide +…
We calculated a four-point correlation function G_4(k,r;t) and the corresponding structure factor S_4(k,q;t) for a model glass-forming binary mixture. These functions measure the spatial correlations of the relaxation of different…
A grand canonical Monte Carlo method for the simulation of a simple colloid-polymer mixture called the AO model will be described. The phase separation known to occur in this model is driven by entropy. The phase diagram of the unmixing…