Synthesis, Structural and Energetic Properties of Copper(II) Perchlorate Complex with Aminoguanidine

2017 ◽  
Vol 643 (22) ◽  
pp. 1771-1775 ◽  
Author(s):  
Mohammad Mahdavi ◽  
Kamal Ghani ◽  
Keyvan Nosratzadegan
Keyword(s):  
Energetic Properties ◽  
Perchlorate Complex

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>

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.

Bis(1,5-diamino-4-methyl-tetrazolium)hydrazinetetrazolate: synthesis, structure and energetic properties

RSC Advances ◽  
2014 ◽  
Vol 4 (64) ◽  
pp. 33724-33729 ◽  
Author(s):  
Zhiyue Han ◽  
Zhihua Zhao ◽  
Zhiming Du ◽  
Chunlin He ◽  
Linshuang Zhao ◽  
...  
Keyword(s):  
Raw Materials ◽  
Energetic Properties ◽  
First Time

Bis(1,5-diamino-4-methyl-tetrazolium)hydrazinetetrazolate (BMDATHBT) was synthesized for the first time from 1,5-diamino-4-methyl-tetrazolium sulfate (MDATS) and hydrazino bitetrazole barium (HBTBa·5H2O) as raw materials.

Molecular-mechanical studies of Z-DNA: A comparison of the structural and energetic properties of Z- and B-DNA

Biopolymers ◽  
1982 ◽  
Vol 21 (10) ◽  
pp. 1945-1969 ◽  
Author(s):  
Peter Kollman ◽  
Paul Weiner ◽  
Gary Quigley ◽  
Andrew Wang
Keyword(s):  
Energetic Properties ◽  
Z Dna ◽  
Mechanical Studies
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