Title:
Molecular modeling for the design of novel performance chemicals and materials
Author:
Rai, Beena.
ISBN:
9781439840795
Publication Information:
Boca Raton : CRC Press, 2012.
Physical Description:
xvi, 382 p. : ill. (some col.).
Contents:
ch. 1. Basic concepts in molecular modeling / Beena Rai -- ch. 2. Rational design of selective industrial performance chemicals based on molecular modeling computations / Beena Rai and Pradip -- ch. 3. Molecular modeling of mineral surface reactions in flotation / K. Hanumantha Rao, T.K. Kundu, and S.C. Parker -- ch. 4. Molecular dynamics simulation analysis of solutions and surfaces in nonsulfide flotation systems / Hao Du ... [et al.] -- ch. 5. Application of molecular modeling in pharmaceutical crystallization and formulation / Sendhil K. Poornachary, Pui Shan Chow, and Reginald B.H. Tan -- ch. 6. Studies on the microstructure in water-surfactant systems using atomistic and mesoscale simulations / K. Ganapathy Ayappa and Foram M. Thakkar -- ch. 7. Molecular simulation of wetting transitions on novel materials / Sandip Khan and Jayant K. Singh -- ch. 8. Molecular modeling of capillary condensation in porous materials / Sudhir K. Singh and Jayant K. Singh -- ch. 9. Solid-liquid phase transition under confinement / Sang Kyu Kwak and Jayant K. Singh -- ch. 10. Computing transport in materials / Mario Pinto, Venkata Gopala Rao Palla, and Ajay Nandgaonkar -- ch. 11. Simulation of crystals with chemical disorder at lattice sites / Ricardo Grau-Crespo and Umesh V. Waghmare -- ch. 12. Design of compound semiconductor alloys using molecular simulations / Jhumpa Adhikari -- ch. 13. Structural properties of cement clinker compound by first principles calculations / Ryoji Sakurada, Abhishek Kumar Singh, and Yoshiyuki Kawazoe -- ch. 14. First principles modeling of the atomic and electronic properties of palladium clusters adsorbed on TiO2 rutile (110) surfaces / Palanichamy Murugan, Vijay Kumar, and Yoshiyuki Kawazoe.
Abstract:
"Preface Over the past few decades, molecular modeling (MM) has become an important tool in many academic institutions and industrial laboratories. While the role of MM in biological fields--especially in the design and development of novel drug molecules or formulations--is well established and acknowledged, its direct role in the design and development of performance chemicals and novel materials is still not well known. Questions such as, which new products have resulted from an MM-based approach? are still often asked. Although MM may be playing an important role in product development, quite often it becomes difficult to predict its direct impact because most of the time the problem being addressed involves a multidisciplinary approach. Further, the assumption that fundamental phenomena being modeled though MM will have a direct impact on the macroscopic and functional properties of a product make the situation more complicated. In most of the cases, MM actually works as an enabler toward novel product and material development (e.g., novel drug molecules in biological application) rather than directly coming up with new products and materials. This precisely is the reason that despite seeing value in MM tools, most engineers and practitioners are often focus on the question, how do I leverage these tools to design and develop novel materials or chemicals for the industry I am working with? Unfortunately, there is no simple answer to this question. Excellent books and very good research publications highlight the most intricate, fundamental, and theoretical details about MM techniques and tools"-- Provided by publisher.
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