相关论文: Molecular shape and flexoelectricity

We present results from Monte Carlo simulations of a three dimensional fermionic field theory which can be derived from a model of graphene in which electrons interact via a screened Coulomb potential. For our simulations we employ lattice…

In this work we examine thermodynamics of fluid with "molecules" represented by two fused hard spheres, decorated by the attractive square-well sites. Interactions between these sites are of short-range and cause association between the…

In recent years the statistical mechanics of non-spherical molecules, such as polypeptide chains and protein molecules, has garnered considerable attention as their phase behavior has important scientific and health implications. One…

We present a scaled particle density functional study of two-dimensional binary mixtures of hard convex particles with one or both species being ellipses. In particular, we divide our study into two parts. The first part is devoted to the…

Monte Carlo simulations are performed for hard ellipsoids for a number of values of its semi-axes in the range $c/a \in \{0.1,10\}$. The isotropic phase results are compared to the Vega equation of state [Mol. Phys. {\bf 92} (1997)…

Heterogeneities in the cell membrane due to coexisting lipid phases have been conjectured to play a major functional role in cell signaling and membrane trafficking. Thereby the material properties of multiphase systems, such as the line…

The swept-field experiments on magnetic molecular solids such as \Fe8 are studied using Monte Carlo simulations. A kinetic equation is developed to understand the phenomenon. It is found that the simulations provide a quantitatively…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

In the local or itinerant extreme, magnetic excitations can be described by the Heisenberg model which treats electron spins as localized moments, or by the itinerant-electron model where the exchange interaction between electrons leads to…

We perform projective quantum Monte Carlo simulations of zigzag graphene nanoribbons within a realistic model with long-range Coulomb interactions. Increasing the relative strength of nonlocal interactions with respect to the on-site…

We study conductance fluctuations in a two-dimensional electron gas as a function of chemical potential (or gate voltage) from the strongly insulating to the metallic regime. Power spectra of the fluctuations decay with two distinct…

Fibers of bent-core liquid crystals present an internal structure of a rolled smectic layer and can be used as optical waveguides. We used a field-theoretical Monte Carlo simulation to analyze the internal configuration of such fibers as a…

We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of…

Two-dimensional ensembles of bent-core shaped molecules attain at highly orienting surfaces liquid crystalline structures characteristic mostly for lamellar chiral or nonchiral antiferroelectric order. Here, using the Onsager-type of…

We investigate by Molecular Dynamics simulation a system of $N$ particles moving on the surface of a two-dimensional sphere and interacting by a Lennard-Jones potential. We detail the way to account for the changes brought by a nonzero…

We reveal that strong flexoelectric effect of solids can be induced due to the signfi?cant charge migration along the strain gradient direction, which represents a new understanding of the origin of flexoelectricity. Beyond the linear…

Explicit analytical expressions for the drag and diffusion coefficients of a spherical particle attached to the interface between two immiscible fluids are constructed for the case of a small viscosity ratio between the fluid phases. The…

Unlike macroscopic multistable mechanical systems such as snap bracelets or elastic shells that must be physically manipulated into various conformations, microscopic systems can undergo spontaneous conformation switching between…

Flexoelectricity, a coupling between strain gradients and electric polarization, has attracted significant interest due to its critical role in enhanced effects at small scales and its applicability across a diverse range of materials.…

Ferrogels, i.e., hydrogels loaded with magnetic nanoparticles, have the ability to deform in external magnetic fields. The precise shape of deformation and the alignment of the gel in the field, however, depend on the interplay of several…