-
Molecular Dynamics Calculation on Mechanical Properties and Binding Energy of JOB-9003 Explosive at Different Temperatures
Guiyun Hang,
Wenli Yu,
Tao Wang,
Zhen Li
Issue:
Volume 2, Issue 1, February 2017
Pages:
1-6
Received:
1 November 2016
Accepted:
29 December 2016
Published:
20 January 2017
Abstract: To research the effect of temperature on mechanical properties and binding energy of JOB-9003 explosive, the crystal model of JOB-9003 explosive was established by Materials Studio (MS). Molecular dynamics simulation was applied to investigate the mechanical properties and binding energy of explosive by COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field at different temperatures (195 K, 245 K, 295 K, 345 K, 395 K, 445 K). The results show that with the increasing of temperature, the mechanical properties (tensile modulus, shear modulus, bulk modulus and Cauchy pressure) of JOB-9003 explosive decrease gradually, which indicates that the rigidity and hardness of the explosive becomes worse, while the toughness and plastic property becomes better and it agrees with theoretical analysis result, thus illustrating that MD simulation can be used to predict the mechanical properties of JOB-9003 explosive. The results of binding energy show that the binding energy decreases with the increasing of temperature, thus indicating that the stability of explosive becomes worse. In other words, the increasing of temperature has a negative effect on mechanical properties and binding energy of JOB-9003 explosive. This paper could provide some theoretical references and technological support for the comprehensive assessment of mechanical properties and stability of explosives.
Abstract: To research the effect of temperature on mechanical properties and binding energy of JOB-9003 explosive, the crystal model of JOB-9003 explosive was established by Materials Studio (MS). Molecular dynamics simulation was applied to investigate the mechanical properties and binding energy of explosive by COMPASS (condensed-phase optimized molecular ...
Show More
-
Studies on Chemical and Physical Properties of LiFeMPO4 (M=Cu, La) by Polyol Route
Rasu Muruganantham,
Marimuthu Sivakumar,
Renganpillai Subadevi,
Wei-Ren Liu
Issue:
Volume 2, Issue 1, February 2017
Pages:
7-12
Received:
9 December 2016
Accepted:
23 December 2016
Published:
23 January 2017
Abstract: Bare Lithium Iron Phosphate (LiFePO4), Cu, La doped and Cu with La co-doped LiFePO4 composite materials have been prepared via polyol technique without further post heat treatment. The prepared bare and composite materials’ crystalline structure has been indexed an orthorhombic phase olivine structure with space group of Pnma. The functional group vibrations and surface morphology of the prepared materials has been observed using Fourier transfer infrared spectroscopy (FT-IR) and scanning electron microscopy (SEM) with EDX analyses. Magnetization measurements revealed that saturation magnetizations (Ms) of the metal doped samples are gradually increased than that of the pure LiFePO4. All the samples exhibit the spin-glass behaviour of magnetic materials.
Abstract: Bare Lithium Iron Phosphate (LiFePO4), Cu, La doped and Cu with La co-doped LiFePO4 composite materials have been prepared via polyol technique without further post heat treatment. The prepared bare and composite materials’ crystalline structure has been indexed an orthorhombic phase olivine structure with space group of Pnma. The functional group ...
Show More
-
Characterization and Geochemical Modeling of Cu and Zn Sorption Using Mineral Systems Injected with Iron Sulfide: Case Study of Mine Waste Water, Wales, United Kingdom
Davidson Egirani,
Napoleon Wessey,
Shukla Acharjee
Issue:
Volume 2, Issue 1, February 2017
Pages:
13-23
Received:
27 November 2016
Accepted:
24 December 2016
Published:
3 February 2017
Abstract: Sorption of Cu and Zn was investigated using single and mixed mineral systems under sulfidic-anoxic condition to treat wastewater obtained from disused mine pits at Parys Mountain in, United Kingdom. Water courses are the recipients of these contaminants. In these water courses fishing activities exist. Attempt was made to reduce the Cu and Zn levels intake in the watercourses using mineral systems of clays and goethite. These were tested with the mine waste water for characterization of copper and zinc removal at variable pH, solid concentration and contact time. In addition, levels of saturation of hydroxyl complexes were modeled. Batch reactions conducted at ambient temperature (23±2°C) reveal all systems of assorted minerals sorbed more Cu than Zn. In addition, Cu sorbed on iron sulfide exhibited increase in sorption with increasing pH. There was cross cutting effect of Cu and Zn sorbed on iron sulfide at pH 6 and Cu sorbed on goethite at about pH 7, These indicate similar metal removal characteristics. Differences in removal of copper and zinc ions may be assigned to outer sphere complexation and specific adsorption of copper and zinc ions. Non-promotive Cp effect (i.e. decrease in metal removal with increase in concentration of particle) was observed in all minerals. This effect may be assigned to increase in aggregation of the mineral particle size. Ageing characterization progresses as residence time was increased. This may be assigned thiol (=S-H) and hydroxyl (=Me-OH) groups and sites of reactions. There is no link to stable hydroxylation of copper and zinc species that could significantly contribute to the removal of these metals.
Abstract: Sorption of Cu and Zn was investigated using single and mixed mineral systems under sulfidic-anoxic condition to treat wastewater obtained from disused mine pits at Parys Mountain in, United Kingdom. Water courses are the recipients of these contaminants. In these water courses fishing activities exist. Attempt was made to reduce the Cu and Zn leve...
Show More
-
Kinetics and Mechanistic Studies of Oxidation of a Ternary Nitrilotri-Acetatocobalt(II) Complexes Involving DL-valine and DL-aspartic Acid as a Secondary Ligands by Periodate
Ahmed A. Abdel-Khalek,
Hassan A. Ewais,
Eman S. H. Khaled,
Abeer A. Atia
Issue:
Volume 2, Issue 1, February 2017
Pages:
24-33
Received:
25 October 2016
Accepted:
9 December 2016
Published:
2 March 2017
Abstract: Oxidation of ternary complexes, [CoII (NTA)(L)(H2O)X]-n by periodate in aqueous medium has been studied spectrophotometrically over the (25.0 – 45.0) ± 0.1°C range. The reaction show first order kinetics with respect to both [IO4-] and the complexes, and the rate of the reaction increases over the [H+] range (1.05 – 28.20) x 10-5 mol dm-3 in both cases. Preparation and characterization of [CoII (NTA)(Asp)(H2O)2]-3 and [CoII (NTA)Val(H2O)2]2- is performed. Conformation of the formation of the ternary complexes has been done using IR spectrum, TGA, UV‐visible spectroscopic and cyclic voltammetry measurements. The thermodynamic activation parameters have been calculated. It is assumed that electron transfer takes place via an inner-sphere mechanism.
Abstract: Oxidation of ternary complexes, [CoII (NTA)(L)(H2O)X]-n by periodate in aqueous medium has been studied spectrophotometrically over the (25.0 – 45.0) ± 0.1°C range. The reaction show first order kinetics with respect to both [IO4-] and the complexes, and the rate of the reaction increases over the [H+] range (1.05 – 28.20) x 10-5 mol dm-3 in both c...
Show More
