Forecasting of Perspective Flotation Reagents on the Base of Structure Based Virtual Screening
The molecular models of complexes of poorly studied mineral clusters and reagents in developing the principles of evaluation of forecasting in flotation reagent activity have been created and optimized by using Chem Bio 3D and ChemOffice2005 by Cambridge Soft with optimization by MM2. It is proposed to use structure based virtual screening (SBVS) and reduce enormous amount of chemical compounds to a more manageable number for synthesis and screening which could lead to potential flotation candidates. The metal tellurides and arsenic sulfides as poorly explored types of minerals have been investigated. HOMO, SOMO, LUMO and total energies, atomic charges and s, p, d-population were determined for the various compounds. The strategy of prognosis of collector activity evaluation (PCAE) has been proposed as a consistent approach to estimate the interaction between a collector and a mineral cluster to search the analogue of butyl xanthate. The relationship between PCAE and flotability has been established. Our results indicate that the lower PCAE the stronger the interaction between the collector and the mineral cluster. The binary complexes of various reagents on the mineral surface have been studied. It was shown that the lowest magnitude of PCAE was obtained for arsenopyrite with binary mixture of dibutyl dithiophosphoric acid and diethylaminoethyl xanthic acid that indicated the high chemical activity of the combination of reagents. Forecasting of perspective flotation reagents by screening of chemical compounds and theoretical results obtained from research can provide a basis for innovative technology in mineral processing.
Molecular Modeling for the Design of Novel Performance Chemicals and Materials
Basic Concepts in Molecular Modeling Beena Rai Rational Design of Selective Industrial Performance Chemicals Based on Molecular Modeling Computations Beena Rai and Pradip Molecular Modeling of Mineral Surface Reactions in Flotation K. Hanumantha Rao Molecular Dynamics Simulation Analysis of Solutions and Surfaces in Nonsulfide Flotation Systems Hao Du, Xihui Yin, Orhan Ozdemir, Jin Liu, Xuming Wang, Shili Zheng, and Jan D. Miller Application of Molecular Modeling in Pharmaceutical Crystallization and Formulation Sendhil K. Poornachary, Pui Shan Chow, and Reginald B. H. Tan Studies on the Microstructure in Water-Surfactant Systems Using Atomistic and Mesoscale Simulations K. G. Ayappa and Foram M. Thakkar Molecular Simulation of Wetting Transitions on Novel Materials Sandip Khan and Jayant K. Singh Molecular Modeling of Capillary Condensation in Porous Materials Sudhir K. Singh and Jayant K. Singh Solid-Liquid Phase Transition Under Confinement Sang Kyu Kwak and Jayant K. Singh Computing Transport in Materials Mario Pinto, P. Venkata Gopala Rao, and Ajay Nandgaonkar Simulation of Crystals with Chemical Disorder at Lattice Sites Ricardo Grau-Crespo and Umesh V. Waghmare Design of Compound Semiconductor Alloys Using Molecular Simulations Jhumpa Adhikari Structural Properties of Cement Clinker Compound by First- Principles Calculations Ryoji Sakurada, Abhishek Kumar Singh, and Yoshiyuki Kawazoe First Principles Modeling of the Atomic and Electronic Properties of Palladium Clusters Adsorbed on TiO2 Rutile (110) Surface P. Murugan, Vijay Kumar, and Yoshiyuki Kawazoe Index
Degradable polymers : principles and applications
1. Why Biodegradable Polymers? G. Scott. 2. An Overview of Biodegradable Polymers and Biodegradation of Polymers S.H. Huang. 3. Degradation and Stabilization of Carbon-Chain Polymers G. Scott. 4. Techniques and Methods of Polymer Degradation S. Karlsson, A.-C. Albertsson. 5. Biodegradation of Aliphatic Polyesters Suming Li, M. Vert. 6. Starch-Polymer Composites C. Bastioli. 7. Polymers from Renewable Sources E. Chiellini, et al. 8. Sustainable Poly(Hydroxyalkanoate) (PHA) Production G. Braunegg. 9. Polyhydroxyalkanoates: Properties and Modification for High Volume Application I. Chodak. 10. Biodegradable Polymers in Medicine E Piskin. 11. Environmentally Biodegradable Water-Soluble Polymers G. Swift. 12. Plastics and the Environment J. Guillet. 13. Degradable Hydrocarbon Polymers in Waste and Litter Control G. Scott, D.M. Wiles. Subject Index.