Susan Sinnott

Affiliate Researcher
Titles and Affiliations
Department Head and Professor, Materials Science and Engineering

Dr. Sinnott’s research program uses computational atomistic methods to design and investigate materials. This area has seen tremendous growth in the last two decades because of a combination of factors, including the increasing availability and low cost of fast computers, the refinement of atomistic methods, the shrinking of device dimensions, and the improved ability of experimentalists to study materials at the nanometer scale. It approaches well-established continuum level modeling (such as finite element analysis) and fluid dynamics at high length scales (100s-1000s nanometers), and overlaps with traditional physics and chemistry at small length scales (1-10 nanometers). The specific materials examined in my group include polymers, ceramics, metals, and electronic materials.

Research in the Sinnott Group is focused on the application of computational methods at the electronic-structure and atomic scales to (1) examine the chemical modification of polymer and composite surfaces; (2) investigate the influence of grain boundaries, point defects, and heterogeneous interfaces on material properties; (3) design materials using a combination of computational methods, experiment, and data informatics within an interdisciplinary research team; and (4) determine the physical, chemical, optical and electrical properties of surfaces, nanostructures, and doped materials.

A major area of emphasis is the development of inventive methods to enable the modeling of new material systems at the atomic level. This includes extending a very popular reactive atomic-scale method to model hydrocarbon and carbon-based systems to include fluorine, oxygen, and sulfur. Reactive methods allow for bond breaking and new bond formation to occur during a simulation and are thus distinguishable from the force fields used in biological studies that are primarily used to optimize molecular geometries. A many-body, reactive method has also been developed to model molybdenum disulfide, a material of interest as a solid-state lubricant and of increasing interest as a graphene-like lamellar material. Current efforts are focused on development and extension of a reactive method that allows for the modeling of heterogeneous systems that include materials with covalent, metallic, and ionic bonding within the same unit cell. This approach, the charge optimized many-body (COMB) potentials for the atomic-scale modeling of materials, has been incorporated into the open-source massively parallel molecular dynamics software developed at Sandia National Laboratory to make them available to the scientific and engineering communities after rigorous testing. 

In the News

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Recent Publications

Fluorite-structured high-entropy oxide sputtered thin films from bixbyite target

Kotsonis, G. N., Almishal, S. S. I., Miao, L., Caucci, M. K., Bejger, G. R., Ayyagari, S. V. G., Valentine, T. W., Yang, B. E., Sinnott, S. B., Rost, C. M., Alem, N. & Maria, J. P., Apr 22 2024, In: Applied Physics Letters. 124, 17, 171901.

Research output: Contribution to journalArticlepeer-review

Heterostructures coupling ultrathin metal carbides and chalcogenides

Sredenschek, A. J., Sanchez, D. E., Wang, J., Lei, Y., Sinnott, S. B. & Terrones, M., Apr 2024, In: Nature Materials. 23, 4, p. 460-469 10 p.

Research output: Contribution to journalReview articlepeer-review

First-principles study on the electronic properties and Schottky barrier of WC/ W S2 and WC/ WS e2 heterostructures

Wang, J., Sredenschek, A., Sanchez, D., Terrones, M. & Sinnott, S., Apr 2024, In: Physical Review Materials. 8, 4, 044004.

Research output: Contribution to journalArticlepeer-review

Predicted Separation of Acid Gases from Gas Mixtures by Functionalized Porous Aromatic Frameworks

Wang, Y., Han, C. & Sinnott, S. B., Mar 19 2024, In: Langmuir. 40, 11, p. 5688-5694 7 p.

Research output: Contribution to journalArticlepeer-review

Treatment and aging studies of GaAs(111)B substrates for van der Waals chalcogenide film growth

Yu, M., Wang, J., Iddawela, S. A., McDonough, M., Thompson, J. L., Sinnott, S. B., Reifsnyder Hickey, D. & Law, S., May 1 2024, In: Journal of Vacuum Science and Technology B. 42, 3, 033201.

Research output: Contribution to journalComment/debatepeer-review

Simulation of Electrochemical Oxidation in Aqueous Environments under Applied Voltage Using Classical Molecular Dynamics

Holoviak, S., Dabo, I. & Sinnott, S., 2023, (Accepted/In press) In: Journal of Physical Chemistry A.

Research output: Contribution to journalArticlepeer-review

Direct Laser Writing of Multimetal Bifunctional Catalysts for Overall Water Splitting

McGee, S., Fest, A., Chandler, C., Nova, N. N., Lei, Y., Goff, J., Sinnott, S. B., Dabo, I., Terrones, M. & Zarzar, L. D., Apr 10 2023, In: ACS Applied Energy Materials. 6, 7, p. 3756-3768 13 p.

Research output: Contribution to journalArticlepeer-review

Foreword to the 3rd rising stars virtual special issue of computational materials science

Sinnott, S. B., Apr 25 2023, In: Computational Materials Science. 223, 112115.

Research output: Contribution to journalEditorialpeer-review

Atomic-scale modeling of the dissolution of oxidized platinum nanoparticles in an explicit water environment

Slapikas, R. E., Dabo, I. & Sinnott, S. B., Mar 13 2023, In: Journal of Materials Chemistry A. 11, 13, p. 7043-7052 10 p.

Research output: Contribution to journalArticlepeer-review

2D Oxides Realized via Confinement Heteroepitaxy

Turker, F., Dong, C., Wetherington, M. T., El-Sherif, H., Holoviak, S., Trdinich, Z. J., Lawson, E. T., Krishnan, G., Whittier, C., Sinnott, S. B., Bassim, N. & Robinson, J. A., Jan 26 2023, In: Advanced Functional Materials. 33, 5, 2210404.

Research output: Contribution to journalArticlepeer-review

What is in a name: Defining "high entropy" oxides

Brahlek, M., Gazda, M., Keppens, V., Mazza, A. R., McCormack, S. J., Mielewczyk-Gryń, A., Musico, B., Page, K., Rost, C. M., Sinnott, S. B., Toher, C., Ward, T. Z. & Yamamoto, A., Nov 1 2022, In: APL Materials. 10, 11, 110902.

Research output: Contribution to journalArticlepeer-review

COVID-19 pandemic student engagement strategies for materials science and engineering courses

Higgins, M. C. M., Taylor, A. H., Rocco, S. A., Kimel, R. A. & Sinnott, S. B., Jan 2022, In: MRS Bulletin. 47, 1, p. 5-9 5 p.

Research output: Contribution to journalComment/debatepeer-review

Forward to the rising stars virtual special issue of computational materials science

Sinnott, S. B., Feb 15 2022, In: Computational Materials Science. 203, 111086.

Research output: Contribution to journalEditorialpeer-review

Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations

Slapikas, R., Dabo, I. & Sinnott, S. B., Jun 15 2022, In: Computational Materials Science. 209, 111364.

Research output: Contribution to journalArticlepeer-review

Computational Investigation of the Interaction of Multifunctionalized Porous Aromatic Frameworks with SO2

Wang, Y., Zhang, D. & Sinnott, S. B., Sep 29 2022, In: Journal of Physical Chemistry C. 126, 38, p. 16306-16314 9 p.

Research output: Contribution to journalArticlepeer-review