Related papers: First principles molecular dynamics simulation of …
Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
The properties of model solutions consisting of a solute --- single curcumin molecule in water, methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics (MD) computer simulations in the isobaric-isothermal…
This paper has been withdrawn by the author due to a crucial error in the formulation.
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
The paper was withdrawn by the authors, due to an error in interpretation by Weissman. There is a first-order jump, but it's intrinsically a non-equilibrium thermal instability effect.
Markov processes serve as foundational models in many scientific disciplines, such as molecular dynamics, and their simulation forms a common basis for analysis. While simulations produce useful trajectories, obtaining macroscopic…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
A self activated siphon, which is also known as self-siphon or self-priming siphon, is simulated using molecular dynamics (MD) method in order to study its behavior, especially why it has a critical height that prevents fluid from flowing…
Paper withdrawn; ask me if you would like to know the details.
This paper has been withdrawn.
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
This manuscript has been removed duo to incorrect contents.
We report here the results of Molecular Dynamics simulations of the drift mobility of negative oxygen ions in very dense neon gas in the supercritical phase. The simulations relatively well reproduce the trend of the experimental data. The…
This paper has been withdrawn by the author(s). The material contained in the paper will be published in a subtantially reorganized form, part of it is now included in math.QA/0510174
Withdrawn. We thank J. T. Liu for bringing an error in the manuscript to our attention.
This paper has been withdrawn by the author since it contains errors.
A variety of models for the membrane-mediated interaction of particles in lipid membranes, mostly well-established in theoretical physics, is reviewed from a mathematical perspective. We provide mathematically consistent formulations in a…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…