Formation of [CoCl4(H2O)2]2− complex in CoCl2·MgCl2·8H2O double salt: structural and energetic properties of [MCl4(H2O)2]2− and [M(H2O)6]2+ (M=Mg, Co)

2003 ◽  
Vol 174 (1) ◽  
pp. 182-188 ◽  
Author(s):  
Kenji Waizumi ◽  
Takami Matsumoto ◽  
Toshiya Abe ◽  
Nobuhiro Fukushima ◽  
Hideki Masuda
Keyword(s):  
Double Salt ◽  
Energetic Properties

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

scholarly journals Synthetic auxin-based double salt ionic liquids as herbicides with improved physicochemical properties and biological activity

2021 ◽  
pp. 116452
Author(s):  
Tomasz Rzemieniecki ◽  
Marta Wojcieszak ◽  
Katarzyna Materna ◽  
Tadeusz Praczyk ◽  
Juliusz Pernak
Keyword(s):  
Biological Activity ◽  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Double Salt ◽  
Synthetic Auxin

Energetic isomers of bridged oxadiazole nitramines: the effect of asymmetric heterocyclics on stability and energetic properties

2021 ◽  
Vol 50 (38) ◽  
pp. 13286-13293
Author(s):  
Sicheng Liao ◽  
Tianlin Liu ◽  
Zhiyu Zhou ◽  
Kangcai Wang ◽  
Siwei Song ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Comparative Study ◽  
Energetic Properties

A series of asymmetric oxadiazole nitramine compounds were designed and synthesized, and a comparative study of detonation, sensitivity, and thermal properties of three oxadiazole nitramine isomers is made.

scholarly journals $$\hbox {Ag}_{m} \hbox {Rh}_n$$ clusters with $$m+n\le 55$$

2021 ◽  
Vol 140 (4) ◽  
Author(s):  
Nicolas Louis ◽  
Stephan Kohaut ◽  
Michael Springborg
Keyword(s):  
Genetic Algorithms ◽  
Structure Optimization ◽  
Structural Similarity ◽  
Similarity Function ◽  
Many Body ◽  
Coordination Numbers ◽  
Energetic Properties ◽  
Ag Clusters ◽  
Body Potential ◽  
Mixed Clusters

AbstractUsing a combination of genetic algorithms for the unbiased structure optimization and a Gupta many-body potential for the calculation of the energetic properties of a given structure, we determine the putative total-energy minima for all $$\hbox {Ag}_{m} \hbox {Rh}_n$$ Ag m Rh n clusters with a total number of atoms $$m+n$$ m + n up to 55. Subsequently, we use various descriptors to analyze the obtained structural and energetic properties. With the help of a similarity function, we show that the pure Ag and Rh clusters are structurally similar for sizes up to around 20 atoms. The same approach gives that the mixed clusters tend to possess a larger structural similarity with the pure Rh clusters than with the pure Ag clusters. However, for clusters with $$m\simeq n\ge 25$$ m ≃ n ≥ 25 , other structures dominate. The effective coordination numbers for the Ag and Rh atoms as well as the radial distributions of those atoms indicate that there is a tendency towards segregation with Rh atoms forming an inner part and the Ag atoms forming a shell. Only few clusters, all with a fairly large total number of atoms, are found to be particularly stable.

3,4-Diamino-1,2,4-triazole based energetic salts: synthesis, characterization, and energetic properties

2015 ◽  
Vol 39 (7) ◽  
pp. 5265-5271 ◽  
Author(s):  
Jin-Ting Wu ◽  
Jian-Guo Zhang ◽  
Xin Yin ◽  
Zi-Yuan Cheng ◽  
Cai-Xia Xu
Keyword(s):  
Metathesis Reaction ◽  
Reaction Method ◽  
Energetic Properties ◽  
Protonation Reaction ◽  
Energetic Salts

A series of energetic salts based on 3,4-diamino-1,2,4-triazole with promising detonation performances have been synthesized using a metathesis reaction method or a protonation reaction method.

RECIPROCAL SALT PAIRS, INVOLVING THE CATIONS Li2, Na2, AND K2, THE ANIONS SO4, AND Cl2, AND WATER, AT 25 °C

1958 ◽  
Vol 36 (11) ◽  
pp. 1511-1517 ◽  
Author(s):  
A. N. Campbell ◽  
E. M. Kartzmark ◽  
E. G. Lovering
Keyword(s):  
Sodium Chloride ◽  
Potassium Chloride ◽  
Mole Fraction ◽  
Lithium Chloride ◽  
Invariant Point ◽  
Double Salt ◽  
Potassium Sulphate ◽  
Lithium Sulphate ◽  
Solid Phases ◽  
Chloride Monohydrate

In the reciprocal salt pair Li2, K2, Cl2, SO4, and water, at 25 °C there are large areas in which potassium sulphate and potassium lithium sulphate (KLiSO4) are separately in equilibrium with solution. Two incongruent invariant points exist. At one of these the composition of the solution is 0.917 mole fraction chloride, 0.437 mole fraction lithium, and 19.4 moles of water per total mole of salt, the equilibrium solid phases being potassium chloride, potassium sulphate, and the double salt. At the second, the composition of the solution is 0.967 mole fraction chloride, 0.870 mole fraction lithium, and 13.8 moles of water per mole of salt, the solid phases being potassium chloride, double salt, and lithium sulphate monohydrate. One congruent invariant point exists, at which the composition of the solution is 1.00 mole fraction chloride, 0.960 mole fraction lithium, and 9.6 moles of water per mole of salt, the solid phases being lithium sulphate monohydrate, lithium chloride monohydrate, and potassium chloride.In the reciprocal salt pair Li2, Na2, Cl2, SO4, and water, at 25 °C there is an incongruent invariant point at which the composition of the solution is 0.873 mole fraction chloride, 0.668 mole fraction lithium, and 15.1 moles water per total mole of salt, the solid phases being sodium chloride, solid solution of sodium and lithium sulphates, and lithium sulphate monohydrate. A congruent invariant point exists, at which the composition of the solution is practically entirely lithium chloride, the solid phases present being lithium chloride monohydrate, lithium sulphate monohydrate, and sodium chloride.

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