نتایج جستجو برای: van der waals model
تعداد نتایج: 2290763 فیلتر نتایج به سال:
van der Waals interactions are known to play a key role in the formation of weakly bound solids, such as molecular or layered crystals. Here we show that the correct quantum-chemical description of van der Waals dispersion is also essential for a correct description of the relative stability between purely covalently-bound solids like silicon allotropes. To this end, we apply periodic local MP2...
A ®rst step towards the development of a general, realistic potential model for per ̄uoroether compounds has been to parameterize a united atom model for a short chain per ̄uoroether per ̄uoromethylpropyl ether (CF3CF2CF2OCF3). The potential model takes the usual form in which separate bond bending and torsional terms describe the intramolecular interactions with the addition of van der Waals and ...
Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas...
Domain hierarchy and closed loops (DHcL) (http://sitron.bccs.uib.no/dhcl/) is a web server that delineates energy hierarchy of protein domain structure and detects domains at different levels of this hierarchy. The server also identifies closed loops and van der Waals locks, which constitute a structural basis for the protein domain hierarchy. The DHcL can be a useful tool for an express analys...
van der Waals heterostructures assembled from atomically thin crystalline layers of diverse two-dimensional solids are emerging as a new paradigm in the physics of materials. We used infrared nanoimaging to study the properties of surface phonon polaritons in a representative van der Waals crystal, hexagonal boron nitride. We launched, detected, and imaged the polaritonic waves in real space an...
The evolution of a Universe confined onto a 3-brane embedded in a five-dimensional space-time is investigated where the cosmological fluid on the brane is modeled by the van der Waals equation of state. It is shown that the Universe on the brane evolves in such a manner that three distinct periods concerning its acceleration field are attained: (a) an initial accelerated epoch where the van der...
caspase-3, one of the dominant effectors caspases, is activated in almost every model of apoptosis with various signaling pathways. hence, inhibition of caspase-3 has become an attractive target in the treatment of neurodegenerative diseases. caspase-3 inhibitory activities of some 1,2-benzisothiazol-3-one derivatives were modeled by quantitative structure–activity relationship (qsar) using ste...
We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface s...
We perform molecular dynamics simulations of the hydrophobic collapse of two paraffin plates to examine how the collapse is mediated by realistic paraffin-water attractive van der Waals forces. We explore several aspects of the drying transition between the plates, including the critical separation for drying and the critical size of the vapor bubble required for the nucleation of the drying ev...
In this study, an impact behavior of spherical striker on a double-walled carbon nanotube (DWCNT) is presented based on a three degree of freedom spring-mass model and the finite element (FE) simulations. The semi-analytical solution of the transverse impact of a striker on a DWCNT is investigated by using the elasticity nonlocal theory of Euler-Bernoulli (EBT) and Timoshenko (TBT) nanobeams. T...
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