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Physical chemistry studies of environmental pollutant transformations: SIMION modeling of ion behavior in an electric field

Project Information

Researcher-facing, DomainSpecific, computational chemistry, ParticlePhysics, scripting, programming
Project Status: New and Recruiting
Project Region: CAREERS
Submitted By: Galen Collier
Project Email: khalizov@njit.edu
Project Institution: New Jersey Institute of Technology
Anchor Institution: CR-Rutgers
Project Address: University Heights
Newark, New Jersey. 07102

Mentors: Galen Collier
Students: Recruiting

Project Description

The Khalizov group at New Jersey Institute of Technology studies chemical and physical processes that transform environmental pollutants, such as atmospheric mercury and aerosol nanoparticles (https://centers.njit.edu/krg/). Research activities involve experimentation and modeling, and the group has been providing opportunities for undergraduate and graduate projects not only in experimental, but also in computational fields. Available projects range from using existing software packages for building and testing models of various physical processes to the development and optimization of new algorithms and program codes.

THIS PROJECT: Use an ion optics simulation program SIMION to build a model of the mass spectrometer ion drift tube, calculate electric field, evaluate ion trajectories, and then optimize the design of the drift tube to improve ion transmission and focusing [Zheng et al., 2010; Zheng et al., 2015; Khalizov et al., 2020].

References:

Khalizov, A. F., F. J. Guzman, M. Cooper, N. Mao, J. Antley, and J. Bozzelli, Direct detection of gas-phase mercuric chloride by ion drift - chemical ionization mass spectrometry, Atmos. Environ., 238, 117687, 2020, https://doi.org/10.1016/j.atmosenv.2020.117687.

Zheng, J., A. Khalizov, L. Wang, and R. Zhang, Atmospheric Pressure-Ion Drift Chemical Ionization Mass Spectrometry for Detection of Trace Gas Species, Anal. Chem., 82(17), 7302-7308, 2010, 10.1021/ac101253n.

Zheng, J., Y. Ma, M. Chen, Q. Zhang, L. Wang, A. F. Khalizov, L. Yao, Z. Wang, X. Wang, and L. Chen, Measurement of atmospheric amines and ammonia using the high resolution time-of-flight chemical ionization mass spectrometry, Atmos. Environ., 102(0), 249-259, 2015, http://dx.doi.org/10.1016/j.atmosenv.2014.12.002.

Project Information

Researcher-facing, DomainSpecific, computational chemistry, ParticlePhysics, scripting, programming
Project Status: New and Recruiting
Project Region: CAREERS
Submitted By: Galen Collier
Project Email: khalizov@njit.edu
Project Institution: New Jersey Institute of Technology
Anchor Institution: CR-Rutgers
Project Address: University Heights
Newark, New Jersey. 07102

Mentors: Galen Collier
Students: Recruiting

Project Description

The Khalizov group at New Jersey Institute of Technology studies chemical and physical processes that transform environmental pollutants, such as atmospheric mercury and aerosol nanoparticles (https://centers.njit.edu/krg/). Research activities involve experimentation and modeling, and the group has been providing opportunities for undergraduate and graduate projects not only in experimental, but also in computational fields. Available projects range from using existing software packages for building and testing models of various physical processes to the development and optimization of new algorithms and program codes.

THIS PROJECT: Use an ion optics simulation program SIMION to build a model of the mass spectrometer ion drift tube, calculate electric field, evaluate ion trajectories, and then optimize the design of the drift tube to improve ion transmission and focusing [Zheng et al., 2010; Zheng et al., 2015; Khalizov et al., 2020].

References:

Khalizov, A. F., F. J. Guzman, M. Cooper, N. Mao, J. Antley, and J. Bozzelli, Direct detection of gas-phase mercuric chloride by ion drift - chemical ionization mass spectrometry, Atmos. Environ., 238, 117687, 2020, https://doi.org/10.1016/j.atmosenv.2020.117687.

Zheng, J., A. Khalizov, L. Wang, and R. Zhang, Atmospheric Pressure-Ion Drift Chemical Ionization Mass Spectrometry for Detection of Trace Gas Species, Anal. Chem., 82(17), 7302-7308, 2010, 10.1021/ac101253n.

Zheng, J., Y. Ma, M. Chen, Q. Zhang, L. Wang, A. F. Khalizov, L. Yao, Z. Wang, X. Wang, and L. Chen, Measurement of atmospheric amines and ammonia using the high resolution time-of-flight chemical ionization mass spectrometry, Atmos. Environ., 102(0), 249-259, 2015, http://dx.doi.org/10.1016/j.atmosenv.2014.12.002.