相关论文: Polymers' surface interactions with molten iron: a…
A non-perturbative theory is presented which allows to calculate the solvation free energy of polarizable ions near a water-vapor and water-oil interfaces. The theory predicts that larger halogen anions are adsorbed at the interface, while…
We study statistical copolymerization effects on the upper critical solution temperature (CST) of generic homopolymers by means of coarse-grained Langevin dynamics computer simulations and mean-field theory. Our systematic investigation…
We study effective three-particle interactions between valence electrons, which are induced by the core polarization. Such interactions are enhanced when valence orbitals have strong overlap with the outermost core shell, in particular for…
We review recent simulation studies of interfaces between immiscible homopolymer phases. Special emphasis is given to the presentation of efficient simulation techniques and powerful methods of data analysis, such as the analysis of…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
Graphene wetting by polymers is a critical issue to both the success of polymer-aided transfer of large size sheets onto specific substrates and to the development of well performing nanocomposites. Here we show for the first time that high…
We study the interaction of electromagnetic waves with electrons. Our results can be applied to radio waves in the ionosphere or to lasers impinging on metals causing melting. We generalize the classical analysis of Zener to the case which…
Controlling the structure of polymer solutions near a solid surface is crucial for many industrial processes, as it significantly impacts solution flow and influences slip at the interface. To date, only a few techniques have been developed…
The electron-positron pair production accompanying interaction of a circularly polarized laser pulse with a foil is studied for laser intensities higher than $10^{24}$W cm$^{-2}$. The laser energy penetrates into the foil due to the effect…
It has been recently reported that graphene is able to significantly reduce the friction coefficient of steel-on-steel sliding contacts. The microscopic origin of this behavior has been attributed to the mechanical action of load carrying…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
We propose a model describing the interatomic interaction at the interface between fullerene $\mathrm{C}_{60}$ and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the…
The application of hybrid composites in lightweight engineering enables the combination of material-specific advantages of fiber-reinforced polymers and classical metals. The interface between the connected materials is of particular…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
For contact-interaction searches at the Linear Collider, we discuss the advantages of polarizing both the electron and the positron beams as compared with polarizing only the electron beam. In particular, for the processes e^+e^-\to…
In Inertial Confinement Fusion (ICF) process, roughly a 2mm spherical shell made of high density carbon is used as target for laser beams, which compress and heat it to energy levels needed for high fusion yield. These shells are polished…
Nanostructured plasmonic metal systems are known to enhance greatly variety of radiative and nonradiative optical processes, both linear and nonlinear, which are due to the interaction of an electron in a molecule or semiconductor with the…
The formation of image-potential states at the interface between a graphene layer and a metal surface is studied by means of model calculations. An analytical one-dimensional model-potential for the combined system is constructed and used…
Bismaleimide (BMI) resins are a new breed of thermosetting resins used mainly for high temperature applications and have major usage in aerospace. BMI polymer coatings were deposited on aluminum and mild steel substrates. The effect of…
The scattering of two charged strongly interacting particles is described on the basis of the P-matrix approach. In the P matrix, it is proposed to isolate explicitly the background term corresponding to purely Coulomb interaction, whereby…