Related papers: Modelling of potentials for interparticle interact…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
The high-energy repulsive interaction between nuclei at distances much smaller than the equilibrium bond length is the key quantity determining the nuclear stopping power and atom scattering in keV and MeV radiation events. This interaction…
In this work, we question the generally accepted statement that the character of intermolecular interactions can be directly determined from the scaling exponent. Based on detailed studies of polyatomic molecular systems with precisely…
The general form of the electrostatic potential around an arbitrarily charged colloid at an interface between a dielectric and a screening phase (such as air and water, respectively) is analyzed in terms of a multipole expansion. The…
Thermodynamics and dynamics of a classical two-dimensional system with dipole-like isotropic repulsive interactions are studied systematically using extensive molecular dynamics (MD) simulations supplemented by appropriate theoretical…
Electrostatic interactions between point charges embedded into interfaces separating dielectric media are omnipresent in soft matter systems and often control their stability. Such interactions are typically complicated and do not resemble…
The interaction potential of a two-dimensional system of excitons with spatially separated electron-hole layers is considered in the strong magnetic field limit. The excitons are assumed to have free dynamics in the $x$-$y$ plane, while…
While the interaction potential between two dipoles residing in a single plane is repulsive, in a system of two vertically adjacent layers of dipoles it changes from repulsive interaction in the long range to attractive interaction in the…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as…
A potential function is presented for describing a system of flexible H$_2$O molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The model, referred to as SCME/f, includes the variation of the…
A general method to find an effective potential of interaction between far separated 2D and 3D solitons is elaborated, including the case of 2D vortex solitons. The method is based on explicit calculation of the overlapping term in the full…
Charged colloidal particles trapped at an air--water interface are well known to form an ordered crystal, stabilized by a long ranged repulsion, the details of this repulsion remain something of a mystery, but all experiments performed to…
We obtain analytical expressions for an effective potential of interaction between two- and three-dimensional (2D and 3D) solitons (including the case of 2D vortex solitons) belonging to two different modes which are incoherently coupled by…
We predict the nature (attractive or repulsive) and range (exponentially screened or long-range power law) of the electrostatic interactions of oppositely charged and planar plates as a function of the salt concentration and surface charge…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…