Guide for Selection of Methods for Active, Integrative Sampling of Volatile Organic Compounds in Air

10.1520/d6345 ◽  
2010 ◽  
Author(s):  
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Volatile Organic ◽  
Selection Of

Effect of Basis Sets on the Selection of the Level of Theory Toward the Development of Quantum-Based Force Field Equation for Ionic Liquids

2005 ◽  
Vol 5 (2) ◽  
pp. 156 ◽  
Author(s):  
A. N. Soriano ◽  
B. T. Doma, Jr.
Keyword(s):  
Ionic Liquids ◽  
Field Equation ◽  
Volatile Organic Compounds ◽  
Force Field ◽  
Organic Compounds ◽  
Basis Set ◽  
Basis Sets ◽  
Hartree Fock ◽  
Volatile Organic ◽  
Selection Of

The chemical industry is under considerable pressure to replace many of the volatile organic compounds. Volatile organic compounds are a major contributor to air pollution, but out of necessity, they are still frequently used in many chemical and industrial processes. A new class of solvents, referred to as ionic liquids, may offer at least a partial solution to the pollution problem caused by volatile organic compounds. Ionic liquids are generally considered "green" solvents because of their environment-friendly properties. However, the main problem that hinders the chemical industry from using ionic liquids is that, compared to conventional organic solvents, relatively little is known about their thermodynamic and transport properties. Since there are large possible combinations of ionic liquids, it would be very expensive if the study were conducted in the laboratory. The more appropriate approach in studying the properties of ionic liquids is to engage in a computational method, which uses a computer software that evaluates ionic liquids' thermophysical quantities via quantum mechanical and molecular mechanical simulations. In this study, a computer simulation, with the aid of SPARTAN '02 software, is used to study the effect of basis sets on the selection of the appropriate level of theory, which would be employed later in developing a quantum-based force field equation for predicting the properties of ionic liquids. Using the Hartree-Fock self-consistent filled (HF-SCF) molecular orbital model with different basis sets, a single point energy calculations were carried out for the chosen ionic liquid. With the exception of the minimal basis set, the SCF total energies for the other basis sets agree with each other in terms of magnitude. The SCF total energy is not affected as the basis set varies from minimal to split valence and as it polarizes. The most appropriate basis set was found to be 6-31G*. Keywords: Basis sets, Hartree-Fock, ionic liquids, force field equation, level of theory, and SPARTAN '02.

scholarly journals Selection of sustainable technologies for reducing emission of volatile organic compounds and greenhouse gases

2019 ◽  
Vol 9 ◽  
pp. 251601921985260 ◽  
Author(s):  
Zarook Shareefdeen
Keyword(s):  
Volatile Organic Compounds ◽  
Greenhouse Gases ◽  
Greenhouse Gas Emissions ◽  
Greenhouse Gas ◽  
Organic Compounds ◽  
Appropriate Technology ◽  
Industrial Emissions ◽  
Gas Emissions ◽  
Volatile Organic ◽  
Selection Of

Selection of sustainable and environmental friendly technologies is very important in meeting strict environmental regulations on industrial emissions of volatile organic compounds and greenhouse gases. Many of the industrial volatile organic compounds are toxic and carcinogenic, and they are regulated under Clean Air Act for hazardous air pollutants. Similarly, global environmental agreements such as European Union’s 2015 Paris Agreement and Kyoto Protocol restrict carbon emission, which is responsible for global warming, sea-level rise, flooding, and ecological imbalance. It is essential that industries choose suitable technologies that reduce not only toxic volatile organic compounds in the air but also greenhouse gas emissions. In this communication, biotechnological methods are discussed and compared with conventional processes, which are used for control of volatile organic compounds. The readers may find this article useful in the selection of an appropriate technology for their application while minimizing the greenhouse gas emissions.

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