A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure

2020 ◽  
Vol 153 (13) ◽  
pp. 134503 ◽  
Author(s):  
Tim Stauch
Keyword(s):  
Hydrostatic Pressure ◽  
Molecular Crystals ◽  
Mechanochemical Model

scholarly journals A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

2020 ◽  
Author(s):  
Tim Stauch
Keyword(s):  
Hydrostatic Pressure ◽  
Structural Changes ◽  
High Pressures ◽  
Computational Cost ◽  
Molecular Crystals ◽  
Geometry Optimization ◽  
Compression Force ◽  
General Shape ◽  
Dimerization Reaction ◽  
Mechanochemical Model

<div> <div> <div> <p>A novel mechanochemical method for the simulation of molecules and molecular crystals under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) approach, is introduced. In contrast to comparable methods, the desired pressure can be adjusted non-iteratively and molecules of general shape retain chemically reasonable geometries even at high pressures. The implementation of the X-HCFF approach is straightforward and the computational cost is practically the same as for a regular geometry optimization. Pressure can be applied by using any desired electronic structure method for which a nuclear gradient is available. The results of X-HCFF for pressure-dependent intramolecular structural changes in the investigated molecules and molecular crystals as well as a simple pressure-induced dimerization reaction are chemically intuitive and fall within the range of other established computational methods. Experimental spectroscopic data of a molecular crystal under pressure are reproduced accurately. </p> </div> </div> </div>

scholarly journals A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

2020 ◽  
Author(s):  
Tim Stauch
Keyword(s):  
Hydrostatic Pressure ◽  
Structural Changes ◽  
High Pressures ◽  
Computational Cost ◽  
Molecular Crystals ◽  
Geometry Optimization ◽  
Compression Force ◽  
General Shape ◽  
Dimerization Reaction ◽  
Mechanochemical Model

<div> <div> <div> <p>A novel mechanochemical method for the simulation of molecules and molecular crystals under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) approach, is introduced. In contrast to comparable methods, the desired pressure can be adjusted non-iteratively and molecules of general shape retain chemically reasonable geometries even at high pressures. The implementation of the X-HCFF approach is straightforward and the computational cost is practically the same as for a regular geometry optimization. Pressure can be applied by using any desired electronic structure method for which a nuclear gradient is available. The results of X-HCFF for pressure-dependent intramolecular structural changes in the investigated molecules and molecular crystals as well as a simple pressure-induced dimerization reaction are chemically intuitive and fall within the range of other established computational methods. Experimental spectroscopic data of a molecular crystal under pressure are reproduced accurately. </p> </div> </div> </div>

The Hydrostatic Pressure Effect on Elastic Properties of B2-Phase Single Crystals Ti50Ni48Fe2and Ti50Ni45Fe5Alloys

1995 ◽  
Vol 05 (C8) ◽  
pp. C8-729-C8-734
Author(s):  
A.I. Lotkov ◽  
V.P. Lapshin ◽  
V.A. Goncharova ◽  
H.V Chernysheva ◽  
V.N. Grishkov ◽  
...  
Keyword(s):  
Hydrostatic Pressure ◽  
Single Crystals ◽  
Elastic Properties ◽  
Pressure Effect ◽  
B2 Phase
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