相关论文: Surface Structure of Organoclays
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 presence of first sharp diffraction peaks in the partial structure factors is investigated in computer simulations of molten mixtures of alkali halides. An intermediate range ordering appears for the Li+ ions only, which is associated…
A general spin-state model and a qualitative physical picture have been proposed for a class of lately synthesized layered cobalt oxides (LCOs) by means of density functional calculations. As the plane corrugation of the cobalt-oxygen layer…
The instability toward a magnetic skyrmion crystal in centrosymmetric trilayer magnets is investigated based on a spin model with layer-dependent Dzayloshinskii-Moriya interaction. We find various types of skyrmion crystal phases with…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
Nanoparticles are often covered in ligand monolayers, which can undergo a temperature-dependent order-disorder transition that switches the particle-particle interaction from repulsive to attractive in solution. In this work, we examine how…
Interactions between organic species and natural minerals are fundamental to the processes around us. With the aid of molecular dynamics simulations, we identify key adsorption mechanisms of apigenin on smectite clay minerals. The mechanism…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
We argue that an ionic lattice surrounded by a Fermi liquid changes phase several times under pressure, oscillating between the symmetric phase and a low-symmetry dimerized structure, as a consequence of Friedel oscillations in the pair…
We study the behavior of negatively charged colloids with two positively charged polar caps close to a planar patterned surface. The competition between the different anisotropic components of the particle-particle interaction patterns is…
We study an alloy system where short-ranged, thermally-driven diffusion competes with externally imposed, finite-ranged, athermal atomic exchanges, as is the case in alloys under irradiation. Using a Cahn-Hilliard-type approach, we show…
Aqueous alkylamine mixtures are studied by computer simulations in order to understand the microscopic origin of the water rich side prominent x-ray scattering pre-peaks reported in a recent study. These pre-peaks are puzzling in view of…
Pristine and organoclay modified polycarbonate/polystyrene (PC/PS) blends are prepared using melt-mixing technique. These blends are characterized for their morphology, structural, thermal and mechanical properties. Though our FTIR and XRD…
In this paper the amorphous/solid to disorder liquid structural phase transitions of an anomalous confined fluid is analyzed using their local fractal dimension. The model is a system of particles interacting through a two length scales…
We consider a model for periodic patterns of charges constrained over a cylindrical surface. In particular we focus on patterns of chiral helices, achiral rings or vertical lamellae, with the constraint of global electroneutrality. We study…
The formation of ice affects many aspects of our everyday life as well as technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing through heterogeneous ice nucleation, but the molecular…
The author used synchrotron x-ray reflectivity to study the ion-size effect for alkali ions (Na$^+$, K$^+$, Rb$^+$, and Cs$^+$), with densities as high as $4 \times 10^{18}- 7 \times 10^{18}$ m$^{-2}$, suspended above the surface of a…
Interactions between charged colloidal particles are profoundly influenced by charge regulation and charge renormalization, rendering the effective potential highly sensitive to local particle density. In this work, we investigate how a…
Dependence of frequency spectra of the lattice oscillations of organic nano-crystals on temperature is studied at presence of vacancies in structure. In a frequency spectrum a number of additional lines monotonously changing with…