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

Submission Number: 69
Submission ID: 100
Submission UUID: 9ea03182-3efa-4c3d-ba47-6690aa6b9cf3
Submission URI: /form/project

Created: Tue, 10/13/2020 - 23:07
Completed: Tue, 10/13/2020 - 23:21
Changed: Wed, 07/06/2022 - 15:10

Remote IP address: 165.230.225.250
Submitted by: Galen Collier
Language: English

Is draft: No
Webform: Project
Physical chemistry studies of environmental pollutant transformations: SIMION modeling of ion behavior in an electric field
CAREERS
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computational-chemistry (81), particle-physics (295), programming (5), scripting (243)
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Project Leader

Alexei Khalizov
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Project Personnel

Galen Collier
Jason Hathaway
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Project Information

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 Subsection

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- Grad or undergrad
- Interested in working with experimentalists at the junction of physical chemistry and aerosol science
- Experienced Linux or Unix user (working in a Windows environment is also fine)
- Comfortable working in a remote computing environment
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Some hands-on experience
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New Jersey Institute of Technology
University Heights
Newark, New Jersey. 07102
CR-Rutgers
11/01/2020
No
Already behind3Start date is flexible
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  • Milestone Title: Become familiar with scientific and engineering aspects of the project
  • Milestone Title: Develop the codes and/or perform calculations
  • Milestone Title: Validate the results against experimental measurements
  • Milestone Title: Prepare conference abstracts and journal papers
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TBD
Project results will be published. Undergraduate and graduate students author and co-author publications.
Working with scientists and engineers who are primarily experimentalists. Development of numerical models for physics, chemistry, and aerosol science research.
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Effort involved in recruiting and training junior-level research software engineers.
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Final Report

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