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

Project Title: Physical chemistry studies of environmental pollutant transformations: SIMION modeling of ion behavior in an electric field
Program:
CAREERS (323)

Project Image: https://support.access-ci.org/system/files/webform/project/100/1.png
Tags:
computational-chemistry (81), particle-physics (295), programming (5), scripting (243)

Status: Halted
Project Leader
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Project Leader:
Alexei Khalizov

Email: khalizov@njit.edu
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Project Personnel
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Mentor(s):
Galen Collier (420)

Student-facilitator(s):
Jason Hathaway (648)

Mentee(s):
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Project Information
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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 Subsection
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Project Deliverables:
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Project Deliverables:
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Student Research Computing Facilitator Profile:
- 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

Mentee Research Computing Profile:
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Student Facilitator Programming Skill Level: Some hands-on experience
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Project Institution: New Jersey Institute of Technology
Project Address:
University Heights
Newark, New Jersey. 07102

Anchor Institution: CR-Rutgers
Preferred Start Date: 11/01/2020
Start as soon as possible.: No
Project Urgency: Already behind3Start date is flexible
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Project Milestones:
- 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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Planned Portal Contributions (if any):
TBD

Planned Publications (if any):
Project results will be published. Undergraduate and graduate students author and co-author publications.

What will the student learn?:
Working with scientists and engineers who are primarily experimentalists. Development of numerical models for physics, chemistry, and aerosol science research. 

What will the mentee learn?:
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What will the Cyberteam program learn from this project?:
Effort involved in recruiting and training junior-level research software engineers.

HPC resources needed to complete this project?:
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Notes:
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Final Report
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Lessons Learned:
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Overall results:
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