scholarly journals Density, structure, and dynamics of water: The effect of van der Waals interactions

2011 ◽  
Vol 134 (2) ◽  
pp. 024516 ◽  
Author(s):  
Jue Wang ◽  
G. Román-Pérez ◽  
Jose M. Soler ◽  
Emilio Artacho ◽  
M.-V. Fernández-Serra
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Density Structure ◽  
Structure And Dynamics

Publisher's Note: “Density, structure, and dynamics of water: The effect of van der Waals interactions” [J. Chem. Phys. 134, 024516 (2011)]

2011 ◽  
Vol 134 (5) ◽  
pp. 059901 ◽  
Author(s):  
Jue Wang ◽  
G. Román-Pérez ◽  
Jose M. Soler ◽  
Emilio Artacho ◽  
M.-V. Fernández-Serra
Keyword(s):  
Van Der Waals ◽  
Chem Phys ◽  
Van Der Waals Interactions ◽  
Density Structure ◽  
Structure And Dynamics

scholarly journals The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores

2021 ◽  
Vol 3 ◽  
Author(s):  
Sohaib Mohammed ◽  
Ajay Krishna Sunkara ◽  
Casey Elizabeth Walike ◽  
Greeshma Gadikota
Keyword(s):  
Electrostatic Interactions ◽  
Pore Diameter ◽  
Van Der Waals ◽  
Md Simulations ◽  
Surface Hydrophobicity ◽  
Van Der Waals Interactions ◽  
Structure And Dynamics ◽  
Transport Behavior ◽  
Subsurface Environments ◽  
Geological Formation

Advancing a portfolio of technologies that range from the storage of excess renewable natural gas for distributed use to the capture and storage of CO2 in geological formation are essential for meeting our energy needs while responding to challenges associated with climate change. Delineating the surface interactions and the organization of these gases in nanoporous environments is one of the less explored approaches to ground advances in novel materials for gas storage or predict the fate of stored gases in subsurface environments. To this end, the molecular scale interactions underlying the organization and transport behavior of CO2 and CH4 molecules in silica nanopores need to be investigated. To probe the influence of hydrophobic surfaces, a series of classical molecular dynamics (MD) simulations are performed to investigate the structure and dynamics of CO2 and CH4 confined in OH-terminated and CH3-terminated silica pores with diameters of 2, 4, 6, 8, and 10 nm at 298 K and 10 MPa. Higher adsorption extents of CO2 compared to CH4 are noted on OH-terminated and CH3-terminated pores. The adsorbed extents increase with the pore diameter. Further, the interfacial CO2 and CH4 molecules reside closer to the surface of OH-terminated pores compared to CH3-terminated pores. The lower adsorption extents of CH4 on OH-terminated and CH3-terminated pores result in higher diffusion coefficients compared to CO2 molecules. The diffusivities of both gases in OH-terminated and CH3-terminated pores increase systematically with the pore diameter. The higher adsorption extents of CO2 on OH-terminated and CH3-terminated pores are driven by higher van der Waals and electrostatic interactions with the pore surfaces, while CH4 adsorption is mainly due to van der Waals interactions with the pore walls. These findings provide the interfacial chemical basis underlying the organization and transport behavior of pressurized CO2 and CH4 gases in confinement.

Crystal Structures of Two New Cyclosporin Clathrates

2000 ◽  
Vol 65 (12) ◽  
pp. 1950-1958 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Alexandr Jegorov
Keyword(s):  
Crystal Structures ◽  
Methyl Ether ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Solvent Molecules ◽  
Butyl Methyl Ether

Two isomorphous clathrates formed by dihydrocyclosporin A or cyclosporin V with tert-butyl methyl ether are reported and compared with the structures of related P21-symmetry cyclosporin clathrates. The cyclosporin molecules in both structures are associated via van der Waals interactions forming cavities occupied by solvent molecules (cyclosporin : tert-butyl methyl ether is 1 : 2).

Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex

2021 ◽  
Vol 154 (12) ◽  
pp. 124306
Author(s):  
Tao Lu ◽  
Daniel A. Obenchain ◽  
Jiaqi Zhang ◽  
Jens-Uwe Grabow ◽  
Gang Feng
Keyword(s):  
Spectroscopic Study ◽  
Disulfide Bond ◽  
Van Der Waals ◽  
Van Der Waals Interactions

scholarly journals Microscopic evidence of strong interactions between chemical vapor deposited 2D MoS2 film and SiO2 growth template

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Woonbae Sohn ◽  
Ki Chang Kwon ◽  
Jun Min Suh ◽  
Tae Hyung Lee ◽  
Kwang Chul Roh ◽  
...  
Keyword(s):  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Spherical Aberration ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
Interface Layer ◽  
Van Der Waals Interactions ◽  
Strong Interactions ◽  
Transition Electron Microscopy ◽  
Oxide Substrates

AbstractTwo-dimensional MoS2 film can grow on oxide substrates including Al2O3 and SiO2. However, it cannot grow usually on non-oxide substrates such as a bare Si wafer using chemical vapor deposition. To address this issue, we prepared as-synthesized and transferred MoS2 (AS-MoS2 and TR-MoS2) films on SiO2/Si substrates and studied the effect of the SiO2 layer on the atomic and electronic structure of the MoS2 films using spherical aberration-corrected scanning transition electron microscopy (STEM) and electron energy loss spectroscopy (EELS). The interlayer distance between MoS2 layers film showed a change at the AS-MoS2/SiO2 interface, which is attributed to the formation of S–O chemical bonding at the interface, whereas the TR-MoS2/SiO2 interface showed only van der Waals interactions. Through STEM and EELS studies, we confirmed that there exists a bonding state in addition to the van der Waals force, which is the dominant interaction between MoS2 and SiO2. The formation of S–O bonding at the AS-MoS2/SiO2 interface layer suggests that the sulfur atoms at the termination layer in the MoS2 films are bonded to the oxygen atoms of the SiO2 layer during chemical vapor deposition. Our results indicate that the S–O bonding feature promotes the growth of MoS2 thin films on oxide growth templates.

Concisely modularized assembling of graphene-based thin films with promising electrode performance

2019 ◽  
Vol 3 (7) ◽  
pp. 1462-1470 ◽  
Author(s):  
Weiwei Wei ◽  
Rohit L. Vekariy ◽  
Chuanting You ◽  
Yafei He ◽  
Ping Liu ◽  
...  
Keyword(s):  
Thin Films ◽  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Double Layer ◽  
Van Der Waals ◽  
Cellulose Nanofibers ◽  
Van Der Waals Interactions ◽  
Electrode Performance ◽  
Reduced Graphene

Highly dense thin films assembled from cellulose nanofibers and reduced graphene oxide via van der Waals interactions to realize ultrahigh volumetric double-layer capacitances.

A comparison between approaches for the calculation of van der Waals interactions in flotation systems

2021 ◽  
Vol 167 ◽  
pp. 106804
Author(s):  
C. Weber ◽  
P. Knüpfer ◽  
M. Buchmann ◽  
M. Rudolph ◽  
U.A. Peuker
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Interactions

scholarly journals 3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2012 ◽  
Vol 68 (6) ◽  
pp. o1923-o1923
Author(s):  
Ju Liu ◽  
Zhi-Qiang Cai ◽  
Yang Wang ◽  
Yu-Li Sang ◽  
Li-Feng Xu
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Planar Systems

In the title compound, C25H13Cl2F4N3, there are four planar systems, viz. three benzene rings and a pyrazolo[1,5-a]pyrimidine system [r.m.s. deviation = 0.002 Å]. The dihedral angle between the dichlorophenyl ring and the unsubstituted phenyl ring is 69.95 (5)°, while that between the fluorophenyl ring and the unsubstituted phenyl ring is 7.97 (10)°. The crystal packing is dominated by van der Waals interactions. A Cl...Cl interaction of 3.475 (3) Å also occurs.

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