Related papers: Computing the local pressure in molecular dynamics…
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…
External stress can accelerate molecular mobility of amorphous solids by several orders of magnitude. The changes in mobility are commonly interpreted through the Eyring model, which invokes an empirical activation volume whose origin…
Colloidal systems are often modelled as fluids of hard particles (possibly with an additional soft attraction, e.g. caused by polymers also contained in the suspension). in simulations of such systems, the virial theorem cannot be…
It is well known that in the computational fluid dynamics simulations related to the cardiovascular system the enforcement of outflow boundary conditions is a crucial point. In fact, they highly affect the computed flow and a wrong setup…
Understanding what happens inside the rippling and dancing surface of a liquid remains one of the great challenges of fluid dynamics. Using molecular dynamics (MD) we can pick apart the interface structure and understand surface tension. In…
In this study, we present a comprehensive numerical analysis of blood flow within human left ventricle models, with particular emphasis on optimizing simulation conditions to enhance the realism and computational efficiency of heart flow…
We present a new approach to simulating Hamiltonian dynamics based on implementing linear combinations of unitary operations rather than products of unitary operations. The resulting algorithm has superior performance to existing simulation…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
We present new molecular dynamics results for the pressure of the pure hard disk fluid up to the hexatic transition (about reduced density 0.9). The data combined with the known virial coefficients (up to $B_{10}$) are used to build an…
A heuristic formula for 5-point approximation of the first derivative of an unknown function whose values are measured with an error at unequally spaced points is proposed. The derivative at a given point is calculated using the effective…
With the recent advent of a sound mathematical theory for extreme events in dynamical systems, new ways of analyzing a system's inherent properties have become available: Studying only the probabilities of extremely close Poincar\'{e}…
We explore the pressure of active particles on curved surfaces and its relation to other interfacial properties. We use both direct simulations of the active systems as well as simulations of an equilibrium system with effective (pair)…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
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…
Nonlocal models provide exceptional simulation fidelity for a broad spectrum of scientific and engineering applications. However, wider deployment of nonlocal models is hindered by several modeling and numerical challenges. Among those, we…
We derive the hydrodynamic equations of motion for a fluid of active particles described by under- damped Langevin equations that reduce to the Active-Brownian-Particle model, in the overdamped limit. The contraction into the hydrodynamic…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
The wetting dynamics of liquid particles, from coated droplets to soft capsules, holds significant technological interest. Motivated by the need to simulate liquid metal droplet with an oxidize surface layer, in this work we introduce a…
We explore the pressure dependence of a set of properties of simple monohydric alcohols, namely of methanol, ethanol and 1-propanol, by using isobaric-isothermal molecular dynamics computer simulations. A recently proposed united atom,…
Using the integral transformation, the field-theoretical Hamiltonian of the statistical field theory of fluids is obtained, along with the microscopic expressions for the coefficients of the Hamiltonian. Applying this approach to the…