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We study the ground state ordering and interactions between two two-dimensional Wigner crystals on neutralizing charged plates by means of computer simulation. We consider crystals formed by (i) point-like charges and (ii) charged dimers,…
Many ternary mixtures composed of saturated and unsaturated lipids with cholesterol (Chol) exhibit a region of coexistence between liquid-disordered $(L_d)$ and liquid-ordered $(L_o)$ domains, bearing some similarities to lipid rafts in…
We investigate theoretically the ground state of the FeMn binary alloy monolayer on the W(001) surface, the stability of different magnetic configurations (ferro/antiferromagnetic, disordered local moments, etc.) and estimate concentrations…
We explore the effects of counterion condensation on fluid-fluid phase separation in charged colloidal suspensions. It is found that formation of double layers around the colloidal particles stabilizes suspensions against phase separation.…
Morphological transitions of phase separation associated with the asymmetry of lipid composition were investigated using micrometer-sized vesicles of lipid bilayers made from a lipid mixture. The complete macro-phase-separated morphology…
New metal-ordered manganites RBaMn_{2}O_{6} have been synthesized and investigated in the structures and electromagnetic properties. RBaMn_{2}O_{6} can be classified into three groups from the structural and electromagnetic properties. The…
Vanadium spinels (ZnV_2O_4, MgV_2O_4, and CdV_2O_4) exhibit a sequence of structural and magnetic phase transitions, reflecting the interplay of lattice, orbital, and spin degrees of freedom. We offer a theoretical model taking into account…
Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without preferential direction, favoring the growth of a three-dimensional…
Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…
Aggregation of stiff polyelectrolytes in solution and angle- and distance-dependent potential of mean force between two like-charged rods are studied in the presence of 3-valent salt using molecular dynamics simulations. In the bulk…
Effect of oxygen off-stoichiometry on the structural and magnetic properties of La0.15Sr0.85MnO3-d (d = 0.02,0.14) has been studied employing low-temperature x-ray diffraction, calorimetry, electrical-transport and magnetization. The nearly…
There are two approaches to describing DNA-ions interactions. The physical approach is an analysis of electrostatic interactions between ions and charges on the DNA molecule. The coordination chemistry approach is a search for modes of…
Carbon nano-onions (CNO) are multi-shell fullerenes. In the present work, we used fully atomistic reactive (ReaxFF) molecular dynamics simulations to study the dynamics and structural transformations of CNO structures under high-velocity…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…
Using Brownian Dynamics (BD) simulations we investigate the non-equilibrium structure formation of a two-dimensional (2D) binary system of dipolar colloids propelling in opposite directions. Despite of a pronounced tendency for chain…
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure ($\delta$-phase) during electrochemical cycling. In this computational study, we used…
We report the elaboration of a hybrid mesophase combining the lamellar order of a lyotropic system of nonionic surfactant and the nematic order of a concentrated solution of inorganic nanorods confined between the surfactant layers. Highly…
We present a unified view of orientational ordering in phases I, II, and III of solid hydrogen. Phases II and III are orientationally ordered, while the ordering objects in phase II are angular momenta of rotating molecules, and in phase…
We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T=300 K. We investigate the effect of pressure (-0.15 GPa <= P <= 0.2 GPa) and plate separation (0.4 nm <= d <= 1.6 nm) on the phase…
The fundamental higher-order Landau plasma modes are known to be generally heavily damped. We show that these modes for the ion component in a weakly ionized plasma can be substantially modified by ion-neutral collisions and a dc electric…