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 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

scholarly journals Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

2018 ◽  
Author(s):  
Julien Claudot ◽  
Won June Kim ◽  
Anant Dixit ◽  
Hyungjun Kim ◽  
Tim Gould ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Chem Phys ◽  
Binding Energies ◽  
Van Der Waals Interactions ◽  
Density Functionals ◽  
Many Body ◽  
Blind Test ◽  
Molecular Systems ◽  
Test Sets ◽  
The Many

Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor <i>et al.</i>'s "blind" test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed.<br><br>Published as <i>J. Chem. Phys.</i> <b>148</b>, 064112 (2018)<br>

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.

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