Related papers: First principles molecular dynamics simulation of …

We use molecular dynamics simulations to study the dynamics of Janus particles, micro- or nanoparticles which are not spherically symmetric, in the uniform flow of a simple liquid. In particular we consider spheres with an asymmetry in the…

This paper has been withdrawn by the author(s), due the following reasons. A similar system for a different purpose has already been studied in Phys.Rev.D60:083001,1999 (astro-ph/9904315). Moreover, our analysis was wrong because we have…

This paper has been withdrawn by the author due to an error in the treatment of the earth acceleration in the accelerated frame of the Cooper pairs

This paper was withdrawn by the author. It turns out that similar ideas have been presented before. The author apologizes.

Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…

This paper has been withdrawn by the authors, because the authors have second thought that the new ideas in this paper are better to be contained in another paper.

The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…

Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…

To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…

This manuscript has been withdrawn by the author. For reasons please contact Klaus Kirsten at [email protected] or [email protected]

The paper has been temporarily withdrawn by the authors.

We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…

Title: An unlikely result Authors: T.M. Other Comments: This paper has been withdrawn Abstract: This paper has been withdrawn by the author due to the fact that some of the results turned out to be known.

Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…

This paper has been withdrawn due to fundamental errors.

In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…

We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…

Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…

This paper has been withdrawn by the author due to its main result being included in cond-mat/0403309 by the same author.

In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant…