Related papers: A Direct Two-Dimensional Pressure Formulation in M…
Computer simulations of inhomogeneous soft matter systems often require accurate methods for computing the local pressure. We present a simple derivation, based on the virial relation, of two equivalent expressions for the local (atomistic)…
Numerous cell types relate to their immediate environment by exerting a three-dimensional pressure field on their environment, with components both longitudinal and transverse to the cell membrane. This pressure field can in principle be…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
We use particle-in-magnetohydrodynamics-cells to model particle acceleration and magnetic field amplification in a high Mach, parallel shock in three dimensions and compare the result to 2-D models. This allows us to determine whether 2-D…
In the long-time pursuit of the solution to calculate the partition function (or free energy) of condensed matter, Monte-Carlo-based nested sampling should be the state-of-the-art method, and very recently, we established a direct integral…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
Idealized merging argon plasma jets are simulated in 2D using both gas dynamic and MHD models. Results indicate that peak pressures of several hundred kilobar can be achieved for high Mach number jets. Including a simple optically thin…
Magnetic resonance imaging (MRI) can estimate three-dimensional (3D) time-resolved relative pressure fields using 4D-flow MRI, thereby providing rich pressure field information. Clinical alternatives include catheterization and Doppler…
Analytical expressions for radial distribution function (RDF) are of critical importance for various applications, such as development of the perturbation theories for equilibrium properties. Theoretically, RDF expressions for…
We use a novel non-equilibrium algorithm to simulate steady-state fluid transport through a two-dimensional (2D) membrane due to a concentration gradient by molecular dynamics (MD) for the first time. We confirm that, as required by the…
We present a method to simulate fluid flow on evolving surfaces, e.g., an oil film on a water surface. Given an animated surface (e.g., extracted from a particle-based fluid simulation) in three-dimensional space, we add a second simulation…
We describe and characterize a method for estimating the pressure field corresponding to velocity field measurements, such as those obtained by using particle image velocimetry. The pressure gradient is estimated from a time series of…
We demonstrate an automatic method of force field development for molecular simulations. Parameter tuning is taken as an optimization problem in many dimensions. The parameters are automatically adapted to reproduce known experimental data…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
To simulate the dynamics of fluid with polydisperse particles on macroscale level, one has to solve hydrodynamic equations with several relaxation terms, representing momentum transfer from fluid to particles and vice versa. For small…
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However, traditional force fields face significant…
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are…