Search results for "Van der Waals"

Coexistence of active Brownian disks: van der Waals theory and analytical results

2020

At thermal equilibrium, intensive quantities like temperature and pressure have to be uniform throughout the system, restricting inhomogeneous systems composed of different phases. The paradigmatic example is the coexistence of vapor and liquid, a state that can also be observed for active Brownian particles steadily driven away from equilibrium. Recently, a strategy has been proposed that allows to predict phase equilibria of active particles [Solon et al., Phys. Rev. E 97, 020602(R) (2018)2470-004510.1103/PhysRevE.97.020602]. Here we elaborate on this strategy and formulate it in the framework of a van der Waals theory for active disks. For a given equation of state, we derive the effecti…

Through-space spin-spin coupling in acetylenic systems. Ab initio and DFT calculations

2003

Abstract: We have investigated, by means of ab initio and DFT calculations, the magnitude of through-space spin-spin couplings ( J CH and J HH ) in CH/π bonded van der Waals dimers involving acetylene, and in a structurally related covalent compound (4-ethynylphenanthrene). Within regions where the interaction is stabilizing J HH couplings are very small (< 0.1 Hz) for all complexes. In the acetylene-methane complex J CH is also very small, whereas in the acetylene-benzene complex and the acetylene dimer it shows a relatively large dependence on the tilt angle from the T-shaped arrangement, for which the smallest values are calculated, to a parallel slipped arrangement where J CH is ca. 0.5…

Mathematical model for the adsorption-induced nonlocal frequency shift in adatoms-nanobeam system

2017

Abstract This paper models and investigates the resonance frequency shift induced by the adsorption phenomena for an adatoms-nanobeam system including the small scale effect as well as rotary inertia and shear distortion effects. The Lennard-Jones (6–12) type potential is used to determine the adsorption-induced energy owing van der Waals (vdW) interaction mechanism between adatom-adatom and adatom-substrate. The small scale effect is introduced by using Eringen's nonlocal elasticity theory while the explicit expressions of inertia moment and shear force are derived from the standard Timoshenko beam equations in which the residual stress effect is accounted as an additive axial load. Numeri…

Photoluminescence Enhancement by Band Alignment Engineering in MoS 2 /FePS 3 van der Waals Heterostructures

2022

Single-layer semiconducting transition metal dichalcogenides (2H-TMDs) display robust excitonic photoluminescence emission, which can be improved by controlled changes to the environment and the chemical potential of the material. However, a drastic emission quench has been generally observed when TMDs are stacked in van der Waals heterostructures, which often favor the nonradiative recombination of photocarriers. Herein, we achieve an enhancement of the photoluminescence of single-layer MoS2 on top of van der Waals FePS3. The optimal energy band alignment of this heterostructure preserves light emission of MoS2 against nonradiative interlayer recombination processes and favors the charge t…

An Efficient Synthesis of Rubin’s Aldehyde and its Precursor 1,3,5-Tribromo-2,4,6-tris(dichloromethyl)benzene

2011

2,4,6-Tribromobenzene-1,3,5-tricarboxaldehyde (4) can be efficiently prepared in two reaction steps from 1,3,5-tribromobenzene. The intermediate 1,3,5-tribromo-2,4,6-tris(dichloromethyl)benzene (3) crystallizes from petroleum ether in its C3h structure. However, in CDCl3 solution it exists at room temperature in two isomeric forms: 3a (C3h) and 3b (Cs) (1:1.15).The intramolecular Br・・・Cldistances are much smaller than the sum of the van der Waals radii. Therefore, the exocyclic C-C bonds show a hindered rotation.

Two-Dimensional Crystals and van der Waals Heterostructures based on Inorganic and Molecular Strongly Correlated Layered Materials

2021

“En resumen, toda obra grande es el fruto de la paciencia y de la perseverancia, combinadas con una atención orientada tenazmente durante meses y aun años hacia un objeto particular”. “In summary, all great work is the fruit of patience and perseverance, combined with tenacious concentration on a subject over a period of months or years”. Santiago Ramón y Cajal (Reglas y consejos sobre investigación científica. Madrid: Academia de Ciencias Exactas, Físicas y Naturales, 1897). The present Thesis constitutes a journey –a romance of many dimensions, quoting Edwin Abbot Abbot– from 3D to 2D and, hopefully (we let the curious Reader judge), “Through Flatland to Thoughtland” (citing, again, Abbot…

Casimir-Polder interaction energy between two atoms in uniformly accelerated motion

2013

Phase coexistence in finite van der Waals systems

1999

Phase coexistence in finite systems obeying van der Waals equation of state is studied by minimizing a model free energy function for a spherical liquid droplet and a gaseous phase around it. Phase diagrams are calculated for finite systems with a large range of sizes. According to this model, the highest temperature where a droplet and vapour can exist in equilibrium decreases as N −0.4, where N is the number of particles in the system. The model predicts higher equilibrium vapour pressures than molecular dynamics simulations.

Natural optical anisotropy of h-BN: Highest giant birefringence in a bulk crystal through the mid-infrared to ultraviolet range

2018

The giant birefringence of layered h-BN was demonstrated by analyzing the interference patterns in reflectance and transmittance measurements in the mid-infrared to the deep ultraviolet energy range. The refractive index for polarization perpendicular to the c axis is much higher than the refractive index for polarization parallel to the c axis, and it displays a strong increase in the ultraviolet range that is attributed to the huge excitonic effects arising from the unique electronic structure of h-BN. Thus, h-BN is shown to exhibit a giant negative birefringence that ranges from -0.7 in the visible to -2 in the deep ultraviolet close to the band gap. The electronic dielectric constants f…

Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrog…

2021

The adsorption—for separation, storage and transportation—of methane, hydrogen and their mixture is important for a sustainable energy consumption in present-day society. Graphene derivatives have proven to be very promising for such an application, yet for a good design a better understanding of the optimal pore size is needed. In this work, grand canonical Monte Carlo simulations, employing Improved Lennard–Jones potentials, are performed to determine the ideal interlayer distance for a slit-shaped graphene pore in a large pressure range. A detailed study of the adsorption behavior of methane, hydrogen and their equimolar mixture in different sizes of graphene pores is obtained through ca…