Search results for "Van der Waals"
showing 10 items of 203 documents
Computational screening of structure directing agents for the synthesis of zeolites. A simplified model
2018
Abstract Zeolite micropores become more energetically stable by the occlusion of organic structure directing agents (templates). This energetic stabilisation, if approximated by van der Waals zeo-template interactions, can be calculated in a fast way by using modern computing techniques incorporating big data handling algorithms for massive screening. A software suite is presented which calculates an arbitrarily large 2-D matrix (template×zeolite) giving the zeo-template van der Waals interaction energy corresponding to the minimum energy conformation assuming one template molecule in a pure silica zeolite unit cell. With the goal of simplicity, the software only needs two coordinate input …
Monte Carlo studies of finite-size effects at first-order transitions
1990
Abstract First-order phase transitions are ubiquitous in nature but their presence is often uncertain because of the effects which finite size has on all transitions. In this article we consider a general treatment of size effects on lattice systems with discrete degrees of freedom and which undergo a first-order transition in the thermodynamic limit. We review recent work involving studies of the distribution functions of the magnetization and energy at a first-order transition in a finite sample of size N connected to a bath of size N′. Two cases: N′ = ∞ and N′ = finite are considered. In the former (canonical ensemble) case, the distributions are approximated by a superposition of Gaussi…
First-principles investigation of the bulk and low-index surfaces ofMoSe2
2014
In the framework of density functional theory, the geometry, electronic structure, and magnetic properties of the bulk and low index surfaces of $\mathrm{Mo}{\mathrm{Se}}_{2}$ have been studied. We have carried out calculations with various exchange-correlation functionals to select one which is able to describe the van der Waals (vdW) interactions and gives the best geometry compared with experiments. The inclusion of the vdW forces, however, does not guarantee a reliable description for the geometry of this compound: some vdW functionals strongly overestimate the interlayer distance, similar to GGA functionals. Our investigation shows that the recently introduced optB86b-vdW functional yi…
Relaxation and phonons in viscous and glassy orthoterphenyl by neutron scattering
1993
We present an extended set of incoherent neutron scattering measurements on the van der Waals liquido-terphenyl, obtained by time-of-flight and backscattering spectroscopy. In the supercooled liquid regime, data from three instruments are combined and analysed in terms of the selfcorrelationS(Q, t). In the time range 1...100 ps, the crossover from α-to β-relaxation is well described by the masterfunction of mode coupling theory, and fitted parameters are consistent with the previously established critical temperatureT c [Z. Phys. B83, 175 (1991)]. In the glassy regime, vibrations are harmonic and can be described by a density of states. Deviations at lowQ are quantitatively explained by a m…
The influence of disorder on the exciton spectra in two-dimensional structures
2019
We study the role of disorder in the exciton spectra in two-dimensional (2D) semiconductors. These can be heterostructures, thin films and multilayers (so-called van der Waals structures) of organometallic perovskites, transition metal dichalcogenides and other semiconductors for optoelectronic applications. We model the disorder by introduction of a fractional Laplacian (with Le´vy index m, defining the degree of disorder) to the Scro¨dinger equation with 2D Coulomb potential. Combining analytical and numerical methods, we observe that the exciton exists only for m 4 1, while the point m = 1 (strongest disorder) corresponds to the exciton collapse. We show also that in the fractional (diso…
Controlling the interactions of a few cold Rb Rydberg atoms by radiofrequency-assisted F\"orster resonances
2014
Long-range interactions between cold Rydberg atoms, which are used in many important applications, can be enhanced using F\"orster resonances between collective many-body states controlled by an external electric field. Here we report on the first experimental observation of highly-resolved radio-frequency-assisted F\"orster resonances in a few cold Rb Rydberg atoms. We also observed radio-frequency-induced F\"orster resonances which cannot be tuned by a dc electric field. They imply an efficient transition from van der Waals to resonant dipole-dipole interaction due to Floquet sidebands of Rydberg levels appearing in the rf-field. This method can be applied to enhance the interactions of a…
Full configuration interaction calculation of Be3.
2004
The full configuration interaction (FCI) study of the ground state of the neutral beryllium trimer has been performed using an atomic natural orbitals [3s2p1d] basis set. Both triangular and linear structures have been considered for the Be(3) cluster. The optimal geometry for the equilateral triangle has been calculated. The potential energy cut sections along the normal a(1)(') mode and one of the components of the e(') mode have then been studied. The FCI symmetric atomization potential of the linear cluster is also reported. It shows a secondary van der Waals minimum at a long bond distance. All singular points in the potential energy curves are characterized. Other properties, like dis…
van der Waals Interaction Energy Between Two Atoms Moving With Uniform Acceleration
2013
We consider the interatomic van der Waals interaction energy between two neutral ground-state atoms moving in the vacuum space with the same uniform acceleration. We assume the acceleration orthogonal to their separation, so that their mutual distance remains constant. Using a model for the van der Waals dispersion interaction based on the interaction between the instantaneous atomic dipole moments, which are induced and correlated by the zero-point field fluctuations, we evaluate the interaction energy between the two accelerating atoms in terms of quantities expressed in the laboratory reference frame. We find that the dependence of the van der Waals interaction between the atoms from the…
Microscopic approach to the kinetics of pattern formation of charged molecules on surfaces.
2010
A microscopic formalism based on computing many-particle densities is applied to the analysis of the diffusion-controlled kinetics of pattern formation in oppositely charged molecules on surfaces or adsorbed at interfaces with competing long-range Coulomb and short-range Lennard-Jones interactions. Particular attention is paid to the proper molecular treatment of energetic interactions driving pattern formation in inhomogeneous systems. The reverse Monte Carlo method is used to visualize the spatial molecular distribution based on the calculated radial distribution functions (joint correlation functions). We show the formation of charge domains for certain combinations of temperature and dy…
Monte Carlo simulation of crystalline polyethylene
1996
Abstract We consider here the problem of constructing an efficient algorithm for a classical Monte Carlo simulation of crystalline polyethylene with unconstrained bond lengths and angles. This macromolecular crystal presents a particular example of a system with many different energy scales, ranging from soft ones represented by nonbonded van der Waals interactions, to stiff ones, represented in particular by bond stretching. A proper sampling of all the energy scales poses a problem and it is shown that a standard Metropolis algorithm employing just local moves is not very efficient at low temperatures. As a solution it is proposed to employ also global moves consisting of displacements of…