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Ion acoustic (IA) solitons are accompanied by vortex-shaped nonlinear structures (e.g. hollows, plateaus or humps) in the electron distribution function, called electron holes, portraying trapped electrons. These structures appear as…
We present a molecular dynamics study of the effects of carbon- and iron-ion induced shock waves in DNA duplexes in liquid water. We use the CHARMM force field implemented within the MBN Explorer simulation package to optimize and…
Industry uses various solvents in the processes of refrigeration and ventilation. Among them, the Ionic liquids (ILs) as the relatively new solvents, are known for their proven eco-friendly characteristics. In this research, a comprehensive…
Atomistic simulation was performed to study the mechanical properties of few layer graphene (FLG) in conjunction with monlayer graphene (MLG) under uniaxial elongation by systematically increasing the layer number from one to six. We found…
The ion phase-space dynamics in the Coulomb explosion of very large ($\sim 10^6 - 10^7$ atoms) deuterium clusters can be tailored using two consecutive laser pulses with different intensities and an appropriate time delay. For suitable sets…
We study some aspects of hydrophobic interaction between molecular rough and flexible model surfaces. The model we use in this work is based on a model we used previously (Eun, C.; Berkowitz, M. L. J. Phys. Chem. B 2009, 113, 13222-13228),…
Fuel-flexible, low-carbon combustion systems need to accommodate methane/hydrogen mixtures with air and exhaust-gas dilution. To develop these, we require accurate and efficient correlations for laminar flame speed (LFS). In this work, we…
Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
The exceptional physicochemical properties and versatile biological activities of ionic liquids (ILs) have propelled their potential applications in various industries, including pharmaceuticals and green chemistry. However, their…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…
In order to describe heavy-ion fusion reactions around the Coulomb barrier with an actinide target nucleus, we propose a model which combines the coupled-channels approach and a fluctuation-dissipation model for dynamical calculations. This…
Recent spatially-resolved observations of massive early-type galaxies (ETGs) have uncovered evidence for radial gradients of the stellar initial mass function (IMF), ranging from super-Salpeter IMFs in the centre to Milky Way-like beyond…
Federated Learning (FL) has emerged as a promising decentralized learning (DL) approach that enables the use of distributed data without compromising user privacy. However, FL poses several key challenges. First, it is frequently assumed…
It has been suggested recently that growth and division of a protocell could be modeled by a chemically active droplet with simple chemical reactions driven by an external fuel supply. This model is called the continuum model. Indeed it's…
Lithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades. Plasticizing PEO with TFSI-based ionic liquids (ILs) to…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…
We propose and theoretically analyse an experimental configuration in which lasers induce 3-spin interactions between trapped ions.By properly choosing the intensities and frequencies of the lasers, 3-spin couplings may be dominant or…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to…