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
Extent of East-African Nurse Leaders' Participation in Health Policy Development
This paper reports part of a bigger study whose aim was to develop an empowerment model that could be used to enhance nurse leaders' participation in health policy development. A Delphi survey was applied which included the following criteria: expert panelists, iterative rounds, statistical analysis, and consensus building. The expert panelists were purposively selected and included national nurse leaders in leadership positions at the nursing professional associations, nursing regulatory bodies, ministries of health, and universities in East Africa. The study was conducted in three iterative rounds. The results reported here were gathered as part of the first round of the study and that examined the extent of nurse leaders' participation in health policy development. Seventy-eight (78) expert panelists were invited to participate in the study, and the response rate was 47%. Data collection was done with the use of a self-report questionnaire. Data analysis was done by use of SPSS and descriptive statistics were examined. The findings indicated that nurse leaders participate in health policy development though participation is limited and not consistent across all the stages of health policy development. The recommendations from the findings are that health policy development process needs to be pluralistic and inclusive of all nurse leaders practicing in positions related to policy development and the process must be open to their ideas and suggestions.