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George Mason University

Faculty & Staff Directory

Estela Blaisten-Barojas

  • Professor of Computational Physics and Chemistry
  • Director of Center for Simulation and Modeling

    Contact Info

    e
    Name
    Dr. Estela Blaisten-Barojas
    Job Title
    Professor of Computational Physics and Chemistry
    Director of Center for Simulation and Modeling
    Phone Number
    703-993-1988
    Office Number
    Research Hall, Room 221, MSN 6A12

    Affiliations

    Departments

    Centers

    • Center for Simulation and Modeling (CSM)

    Research Areas

    • Chemistry
    • Data Sciences
    • Materials Science
    • Modeling
    • Physics
    • Simulation
    • Nanoscience

    Education

    Ph.D., Theoretical Molecular Physics, (1974)

    • PhD (Doctorat et Sciences Physiques), Molecular Physics, Sorbonne Université (former Paris VI),  (1974)
    • MS(Doctorat de Troisième Cycle), Theoretical Molecular Physics, Sorbonne Université (former Paris VI),  (1970)
    • BS, Physics, National Univeristy of Tucumán, Argentina (1968)

    About

    Dr. Estela Blaisten-Barojas came to Mason in January 1992. Her prior positions were a full professor at Universidad Nacional Autónoma de Mexico (1975–1991) and visiting professor at the Johns Hopkins University (1990–1992). She spent her first sabbatical at Stanford University (1981-82) and a second sabbatical at the National Institute of Standards and Technology (1989-90). She served as Program Director at the National Science Foundation within the Theory, Models, and Computational Methods program of the Division of Chemistry (2009 – 2010).

    Dr. Blaisten-Barojas is a Fellow of the American Physical Society, a member of the Academia Mexicana de Ciencias, and was the recipient of a Fulbright senior award. While at Mason, she has received more than $3 million in external research funding. Her work has been supported by grants and contracts from NSF, NIST, ONR, ARL, NRL, the Jeffress Memorial Trust, and others. Along with her research at Mason, she has been the dissertation director of 16 doctoral and 6 master students in the Computational Sciences and Informatics PhD and the Computational Science and the Physics masters.  She is also director of the Center for Simulation and Modeling.

    Dr. Blaisten-Barojas is member of the Editorial Board of the Journal of Computational and Theoretical Nanoscience and an Associate Editor of Frontiers in Nanotechnology.

    Link: Google Scholar 

    Link: ResearchGate 

    Link: Academia 

     

     

    Current Research

    Blaisten-Barojas’s research focuses on the organization of the microscopic interactions between atoms and molecules in condensed phases of materials including polymers and biomaterials. This research involves large scale dynamical simulations of systems in condensed phases, computational statistical mechanics algorithms, physics of elemental and molecular clusters, development of model potentials and molecular dynamics modeling, applications of quantum chemistry to nanoscience, and machine learning discovery in solid state and soft materials.

    Current projects with the participation of graduate students:

    • Doctoral students that graduated under Prof. Estela Blaisten-Barojas's direction at GMU: http://www.cmasc.gmu.edu/blaisten_students.html
    • Thermodynamics and structure discovery of a family of polymers that self-assemble forming nanoparticles and that are prone to adhere drops of other polymers by wetting
    • Determination of metallic alloys glassy behavior based on machine learning clustering analysis of topological properties
    • De novo approach to investigate the multi-conformational fate of polymers in solution
    • Structure discovery of large proteins via molecular dynamics
    • Force field development for stiff organic polymers used as actuators and muscles for nanorobots.

     

     

    Teaching Focus

    ·  CSI 690 Numerical Methods (offered every Fall semester)

    ·  CSI 780 Principles of Modeling and Simulation in Science (offered in Fall semesters every alternative year: 2017, 2019, 2021, etc)

    ·  CSI 786 Molecular Dynamics Modeling (offered every Spring semester)

    ·  CSI 782 Statistical Mechanics for Modeling and Simulation (offered in fall semesters every alternative year: 2018, 2020, 2022, etc)

    ·  CSI 783/PHYS 736/CHEM 736 Computational Quantum Mechanics (offered in Spring semesters every alternative year: 2016, 2018, 2020, etc)

    ·  CSI 986 Topics in Large Scale Simulations (offered sporadically)

    Selected Publications

    • Zachariah, M.T., Carrier, M.J., Blaisten-Barojas, E., 1996. Properties of silicon nanoparticles: a molecular dynamics study, Journal of Physical Chemistry, Vol. 100, No. 36, pp. 14856-14864. (PDF)
    • Carr, D.A., Lach-hab, M., Yang, S., Vaisman, I.I., Blaisten-Barojas, E., 2009. Machine learning approach for structure-based zeolite classification. Microporous and Mesoporous Materials Vol. 117 Nos. 1-2, pp. 339-349. (PDF) 
    • Dai, Y., Chowdhury, S., Blaisten‐Barojas, E., 2011. Density functional theory study of the structure and energetics of negatively charged oligopyrroles. International Journal of Quantum Chemistry, Vol. 111, No.10, pp. 2295-2305. (PDF)
    • Hall, C., Ji, W., Blaisten-Barojas, E., 2014. The Metropolis Monte Carlo method with CUDA enabled graphic processing units, Journal of Computational Physics, Vol. 258, pp. 871-879. (PDF)
    • Reitz, D.M., Blaisten-Barojas, E., 2019. Simulating the NaK Eutectic Alloy with Monte Carlo and Machine Learning, Scientific Reports, Vol. 9, No.1, 704 (open access). (PDF) 
    • D. Sponseller and  E. Blaisten-Barojas, "Solutions and Condensed Phases of PEG2000 from All-Atom Molecular Dynamics," J. Phys. Chem. B 125(46), 12892-12901 (2021); doi.org/10.1021/acs.jpcb.1c06397.
    • J. Andrews and  E. Blaisten-Barojas, "Distinctive Formation of PEG-Lipid Nanopatches onto Solid Polymer Surfaces Interfacing Solvents from Atomistic Simulation," J. Phys. Chem. B, 126(7), 1598-1608 (2022). 
    • Click here to see more of Dr. Blaisten-Barojas publications.

    Awards

    • Fellow of the American Physical Society
    • Member of the Mexican Academy of Sciences
    • Member Editorial Board, Journal of Computational & Theoretical Nanoscience
    • National Science Foundation Visiting Professor at the Johns Hopkins University
    • Fulbright Senior Fellow

    J. Andrews and E. Blaisten-Barojas Article Featured on Cover of Journal of Physical Chemistry

    James Andrews, former Mason student in the Center for Simulation and Modeling (now a postdoc researcher at Clemson University) and Estela Blaisten-Barojas, CDS professor and dissertation director, as well as director of the Center for Simulation and Modeling, have co-authored the paper, "Distinctive Formation of PEG-Lipid Nanopatches onto Solid Polymer Surfaces Interfacing Solvents from Atomistic Simulation."

    pix of mag cover

    Contact Info

    e
    Name
    Dr. Estela Blaisten-Barojas
    Job Title
    Professor of Computational Physics and Chemistry
    Director of Center for Simulation and Modeling
    Phone Number
    703-993-1988
    Office Number
    Research Hall, Room 221, MSN 6A12