https://scholars.lib.ntu.edu.tw/handle/123456789/576779
Title: | Computer-aided molecular design for chemical and energy applications | Authors: | Huang C.-H Lin S.-T. SHIANG-TAI LIN |
Keywords: | Beryllium minerals; Emission spectroscopy; Energy efficiency; Genetic algorithms; Ionic liquids; Organic solvents; Physicochemical properties; Quantum theory; Simulated annealing; Computer aided molecular design; Molecular simulations; Octanol-water partition; Optimization algorithms; Quantum-mechanical calculation; Research and development; Simulated annealing algorithms; Technical difficulties; Structural design | Issue Date: | 2020 | Journal Volume: | 2020-November | Source: | AIChE Annual Meeting, Conference Proceedings | Abstract: | The energy efficiency and technical difficulties of an industrial chemical process are often determined by the physicochemical properties of materials. It is desirable to design the right structure of chemicals to meet the targeted material properties, such as the adsorption or emission spectrum of light. However, the research and development(R&D) of functional chemicals has been based largely on researcher’s experiences and experimental trial-and-error.With the advances in computing power and algorithm, Computer-Aided Molecular Design (CAMD) technique can now serve as an auxiliary methodology to improve the efficiency of R&D. There are two elements in CAMD: First is the methodology for the prediction of molecular properties, including thermodynamic models, quantum mechanical calculation (QM), and molecular simulation etc.; The second part of CAMD is the optimization algorithm that could automatically search molecules with given requirements of molecular properties, including genetic algorithm (GA),simulated annealing algorithm (SA) etc. We have developed a new molecular data structure (MDS) that allows for flexible creation of new chemical structures with GA. In this presentation, we will demonstrate the application of theMDS in three different applications: (1) Finding new organic solvents of specified value of octanol-water partition function (Kow). (2) Finding new organic solvents of specified value of LUMO-HOMO the LUMO-HOMO gap. (3)Finding new ionic liquids (ILs) for CO2 capture. We show that CAMD could provide new chemicals that have better orcomparable performance with well-known/commercialized specialty chemicals. Copyright ? American Institute of Chemical Engineers. All rights reserved. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85106159264&partnerID=40&md5=db86a7254e8822444961c1432d345d29 https://scholars.lib.ntu.edu.tw/handle/123456789/576779 |
SDG/Keyword: | Beryllium minerals; Emission spectroscopy; Energy efficiency; Genetic algorithms; Ionic liquids; Organic solvents; Physicochemical properties; Quantum theory; Simulated annealing; Computer aided molecular design; Molecular simulations; Octanol-water partition; Optimization algorithms; Quantum-mechanical calculation; Research and development; Simulated annealing algorithms; Technical difficulties; Structural design |
Appears in Collections: | 化學工程學系 |
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