Computer-aided molecular design for chemical and energy applications
Journal
AIChE Annual Meeting, Conference Proceedings
Journal Volume
2020-November
Date Issued
2020
Author(s)
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.
Subjects
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
Other Subjects
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
Type
conference paper