Aqueous solvation of HgClOH. Stepwise DFT solvation and Born–Oppenheimer molecular dynamics studies of the HgClOH–(H2O)24 complex

Intradiffusion coefficients ofN,N-dimethylformamide (DDMF) and water (DW) in their mixtures were measured as a function of temperature, pressure and composition for the first time using the PGSE-NMR technique.

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Systematic study of structure of carbon isotopes with the antisymmetrized molecular dynamics plus generator coordinate method

The European Physical Journal A ◽

10.1140/epja/i2004-10053-5 ◽

2004 ◽

Vol 22 (3) ◽

pp. 461-470 ◽

Cited By ~ 10

Author(s):

G. Thiamova ◽

N. Itagaki ◽

T. Otsuka ◽

K. Ikeda

Keyword(s):

Molecular Dynamics ◽

Carbon Isotopes ◽

Systematic Study ◽

Generator Coordinate Method ◽

Coordinate Method ◽

Generator Coordinate

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The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics

Journal of the American Chemical Society ◽

10.1021/ja00088a034 ◽

1994 ◽

Vol 116 (9) ◽

pp. 3949-3954 ◽

Cited By ~ 76

Author(s):

Steven W. Rick ◽

B. J. Berne

Keyword(s):

Molecular Dynamics ◽

Aqueous Solvation

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Aqueous Solvation of SmI3: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

Inorganic Chemistry ◽

10.1021/acs.inorgchem.7b03220 ◽

2018 ◽

Vol 57 (5) ◽

pp. 2843-2850 ◽

Cited By ~ 10

Author(s):

Alejandro Ramirez-Solis ◽

Jorge Iván Amaro-Estrada ◽

Jorge Hernández-Cobos ◽

Laurent Maron

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Cluster Approach ◽

Functional Theory ◽

Aqueous Solvation

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Towards a Virtual Laboratory for Grain Boundaries and Dislocations

MRS Proceedings ◽

10.1557/proc-1224-gg05-03 ◽

2009 ◽

Vol 1224 ◽

Cited By ~ 1

Author(s):

Sebastián Echeverri Restrepo ◽

Barend J. Thijsse

Keyword(s):

Molecular Dynamics ◽

Grain Boundaries ◽

Systematic Study ◽

Degrees Of Freedom ◽

Minimum Energy ◽

Local Symmetry ◽

Virtual Laboratory ◽

Face Centered Cubic ◽

Face Centered ◽

Edge Dislocations

AbstractIn order to perform a systematic study of the interaction between grain boundaries (GBs) and dislocations using molecular dynamics (MD), several tools need to be available. A combination of computational geometry and MD was used to build the foundations of what we call a virtual laboratory. First, an algorithm to generate GBs on face-centered cubic bicrystals was developed. Two crystals with different orientations are placed together. Then, by applying “microscopic” rigid body translations along the GB plane to one of the crystals and removing overlapping atoms, a set of initial configurations is sampled and a minimum energy configuration is found. Second, to classify the geometry of the GBs a local symmetry type (LST) describing the angular environment of each atom is calculated. It is found that for a given relaxed GB the number of atoms with different LSTs is not very large and that it is possible to find unique geometrical patterns in each GB. For instance, the LSTs of two GBs having the same “macroscopic” configuration but different “microscopic” degrees of freedom can be dissimilar: the configurations with higher GB energy tend to have a higher number of atoms with different LSTs. Third, edge dislocations are introduced into the bicrystals. We see that full edge dislocations split into Shockley partials. Finally, by loading the bicrystals with tensile stresses the edge dislocations are put into motion. Various examples of dislocation-GB interactions in Cu are presented.

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