Search results for "Van der Waals force"

Structural symmetry breaking in octupolar tetrastyrylpyrazines and their dipole moments in equilibrium ground and Franck-Condon excited state

2018

Abstract From electrooptical absorption measurements (EOAM) follows that the dipole moment of octupolar tetrastyrylpyrazines in the equilibrium ground state is large and that the change of dipole moments upon transition to the excited Franck–Condon state is significant. Obtained results unambiguously testify to structural symmetry breaking in the studied octupolar tetrastyrylpyrazines. Molecular mechanics and semi-empirical calculations evidence that tetrastyrylpyrazines have non-planar configurations. The non-planar geometry of the molecules causes large μg values and significant change of dipole moment Δaμ after excitation. Due to large μg and Δaμ values the maxima of the first absorption…

Dipole Moment Surface of the van der Waals Complex CH4–N2

2010

The interaction-induced dipole moment surface of the van der Waals CH(4)-N(2) complex has been calculated for a broad range of intermolecular separations R and configurations in the approximation of the rigid interacting molecules at the MP2 and CCSD(T) levels of theory using the correlation-consistent aug-cc-pVTZ basis set with the basis set superposition error correction. The simple model to account for the exchange effects in the range of small overlap of the electron shells of interacting molecules and the induction and dispersion interactions for large R has been suggested. This model allows describing the dipole moment of van der Waals complexes in analytical form both for large R, wh…

Monte Carlo Simulations of a Clay Inspired Model Suspension: The Role of Rim Charge

2012

International audience; We present a theoretical investigation of a model clay dispersion in 1-1 salt solutions by varying the particle volume fraction and ionic strength as well as the charge distribution on the clay platelets. The platelets are modeled as discs with charged sites distributed on a hexagonal lattice. The edge sites can be positively charged while the remaining sites are negative giving rise to a strong charge anisotropy. Simulations are carried out using a Monte Carlo method in the canonical ensemble. The interactions between the platelet sites are described with a screened Coulomb potential plus a short range repulsive potential. Simulations show a complex phase behavior. …

Correlating surface forces with surface reactivity of gypsum crystals by atomic force microscopy. Comparison with rheological properties of plaster

2001

Abstract Atomic Force Microscopy (AFM) was used to image the surface reactivity as well as to characterize quantitatively the surface forces between two gypsum (CaSO 4 , 2H 2 O) crystals. Measurements on different crystal faces, which vary in morphology, structure, hydrophilicity, surface charge, were performed in both air and ionic solutions. In ionic solutions, varying the experimental parameters, the ionic nature and the concentration as well as the duration of the contact leads to the conclusion that the adhesion occurs whatever the orientation of faces. Nevertheless, the magnitude of the adhesion of a physical nature (Van der Waals and ionic correlation) depends on the surface charge d…

Role of calcium in the adhesion and fusion of bilayers.

1993

The interaction forces and fusion mechanisms of mixed zwitterionic-anionic phospholipid bilayers were measured with the surface forces apparatus. The bilayers were 3:1 mixtures of either dimyristoylphosphatidylcholine and dimyristoylphosphatidylglycerol (DMPC/DMPG) or dilauroylphosphatidylcholine and dilauroylphosphatidylglycerol (DLPC/DLPG), and experiments were carried out in NaCl solutions with and without CaCl2. In NaCl solutions, the forces between either mixed bilayer system were consistent with the DLVO (Derjaguin-Landau-Verwey-Overbeek) theory of repulsive electrostatic and attractive van der Waals forces, and fusion did not occur. At high pH (> 6) and in high (20 mM) NaCl concentra…

2021

We report on the thermodynamic, structural, and dynamic properties of a recently proposed deep eutectic solvent, formed by choline acetate (ChAc) and urea (U) at the stoichiometric ratio 1:2, hereinafter indicated as ChAc:U. Although the crystalline phase melts at 36–38 °C depending on the heating rate, ChAc:U can be easily supercooled at sub-ambient conditions, thus maintaining at the liquid state, with a glass–liquid transition at about −50 °C. Synchrotron high energy x-ray scattering experiments provide the experimental data for supporting a reverse Monte Carlo analysis to extract structural information at the atomistic level. This exploration of the liquid structure of ChAc:U reveals th…

Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces

2011

Density functional theory calculations were performed to investigate the adsorption of propane, propene, and C and H atoms on Pt and PtSn surfaces employing the revised Perdew–Burke–Ernzerhof (RPBE) and vdW-DF functionals. Propane adsorption was found to be mediated by van der Waals interactions without significant site preference on any of the studied surfaces. The adsorption characteristics of propene are different: On the Pt(111) and Pt3Sn(111) surfaces, propene adsorption is covalent, and the molecule prefers a di-σ site to a π site. Alloying Pt(111) with Sn leads to weaker adsorption owing to geometric and relaxation effects, whereas electronic effects are found to be small. On the PtS…

Molecular structure of p -methylaniline and its van der Waals complexes with CF 3 H, CH 4 and CF 4 studied by laser induced fluorescence spectroscopy…

2002

The UV fluorescence excitation and dispersed fluorescence spectra of jet-cooled p-methylaniline have been obtained for the S1←S0 transition. The main spectral bands have been assigned by comparison with those of other relevant substituted benzenes and with the help of computed vibrational frequencies. The structure of p-methylaniline in both the S0 and S1 states has been studied at ab initio quantum chemical calculations at MP2 and CIS levels of theory using the 6-31+G∗ basis sets. Both low- and high-resolution laser induced fluorescence spectra of p-methylaniline van der Waals complexes with CF3H, CH4 and CF4 have been characterised following jet-expansion investigations. The equilibrium g…

Translational and rotational molecular motion in supercooled liquids studied by NMR and forced Rayleigh scattering

1994

It has been shown that translational diffusion coefficients, Dt, in the supercooled van der Waals liquids, orthoterphenyl, phenolphthaleindimethylether, and salol, have a weaker temperature dependence than the shear viscosity, η, at T ≲ 1.2Tg and can be described by Dt ∼ η−χ with χ < 1 whereas Dr ∼ η−1 applies for the mean rotational diffusion coefficients, Dr, down to the glass transition temperature, Tg. This apparent decoupling of translational and rotational motion has been discussed in relation with possible anomalous short time diffusion, spatial heterogeneity, and cooperative molecular motions close to Tg.

Bending-Induced Delamination of van der Waals Solids

2013

Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced delamination of multilayer sheets is investigated by molecular dynamics simulations, using graphene as an archetypal van der Waals solid. Simulations show that delamination of a graphene sheet occurs when its radius of curvature decreases roughly below $R_c=5.3\text{nm}\times (\text{number of layers})^{3/2}$ and that, as a rule, one-third of the layers get delaminated. These clear results are explained by a general and transparent model, a useful future referenc…