As an important branch of theoretical chemistry, computational chemistry uses effective mathematical approximations and computer programs to calculate the properties of molecules, including electrons, orbital parameters and geometric parameters, so as to explain some specific chemical problems, and clarify the essence of chemical phenomena and chemical problems at the electronic, atomic and molecular levels, including reaction mechanism, chemical properties and structure-activity relationship of drugs. Therefore, as a bridge between theory and practice, computer science is playing a more and more important role in the field of green chemistry. For example, through process simulation software, it is possible to carry out scheme comparison, process development, determination of basic data for process design (including physical properties, flow stock parameters, equipment process parameters, etc.), effectively guide the design of experiments, reduce the number of experiments, and reduce the waste of reagents and pollution of the environment.
From July 13-22, 2020, CEGT Center conducted systematic training on 9 kinds of simulation software using a combination of online and offline methods, including Material studio, Gaussia, VASP, LAMMPS, GROMACS, COSMO-RS, CFD simulation, Aspen simulation and process economic analysis, and gathered more than 450 participants from more than 10 countries such as Pakistan, Nigeria, Thailand, India and Egypt. The trainees who participated in the training studied carefully and actively exchanged the problems and experiences encountered in the use of the software. The software training course improved their software skills, provided a broad learning and communication platform for researchers using simulation software in "the Belt and Road" countries, and laid a solid foundation for bilateral cooperation.
Figure 1. Training Software and Training Site