Special Issue "Analysis of Quantum Chemical Calculation in POPs Degradation"

Submission Deadline: 20 December 2021
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Guest Editors
Prof. Zhihan Lv, Qingdao University, China
Prof. Jaime Lloret, Polytechnic University of Valencia, Spain
Dr. Houbing Song, Embry-Riddle Aeronautical University, USA


With the gradual acceleration of human activities, persistent organic pollutants (POPs) in the natural environment of China are becoming more and more serious. Most POPs metabolize very slowly in the environment. As a new type of pollutants, POPs bring direct and potential harm to microorganisms, animals and plants, and human health. They show the characteristics of persistent organic pollutants, which are easy to cause persistent hazards in the environment and seriously affect the normal environmental ecology. Nowadays, most of the researches focus on the degradation technology of POPs, and the experimental values of environmental hazards are relatively lack, and the systematic statistics, summary, analysis, and evaluation of POPs environmental behavior law are even less. It is clearly realized that, under the current large-scale environmental pollution, the overall analysis, evaluation, modeling, and simulation research of POPs pollutants can not only save a lot of time and cost, but also contribute to the governance research of such pollutants.

As computer technology develops, great achievements have been made in the interdisciplinary research of basic disciplines. In the field of chemistry, quantum chemical calculation has gradually attracted the attention of researchers. Quantum chemical calculation is a branch of theoretical chemistry and one of the fastest developing subjects and research contents in the field of chemistry in recent decades. The theoretical basis of quantum chemistry is the basic chemical theory of various chemical disciplines. Meantime, various numerical calculation methods and computer platforms and software are used to study the physical and chemical properties of molecules and clusters, chemical reactions, and the trend of substances in the environment from the microscopic point of view. In the study of pollutant degradation, quantum chemical calculation can qualitatively and quantitatively analyze the impact of relevant factors on the photodegradation of pollutants, thus analyzing the mechanism of pollutant degradation with theory. The establishment of relevant models and flexible analysis by adjusting the parameters of the model can greatly save the experimental time and cost, and promote the efficient, comprehensive, and digital development of environmental pollution treatment.

At present, the study of POPs pollutants involves a wide range, which can be carried out in many aspects. This journal hopes to provide an opportunity and platform for scholars and staff in this field by discussing the research of quantum chemical calculation in pollutant degradation, and meanwhile, arouse the attention of all sectors of society.

The topics in this field include but are not limited to the following aspects:

 Quantum chemical calculation

 Degradation of POPs

 Pollutant diffusion and degradation model

 Quantitative structure-activity relationship model

 Ground state activity of pollutants

 Gene toxicity of pollutants

 Molecular orbital analysis

 Law of molecular charge distribution

 Analysis of pollutant degradation path

• Design of pollutant environmental risk model

 Pollutant degradation mechanism

 Analysis of vibration spectrum

 Analysis of solvation effect

 Density functional theory

 The ab initio method

 Semi empirical algorithm