
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
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 journal › Article › peer-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 journal › Editorial › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Comment/debate › peer-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 journal › Editorial › peer-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 journal › Article › peer-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 journal › Article › peer-review
Quantifying multipoint ordering in alloys
Goff, J. M., Li, B. Y., Sinnott, S. B. & Dabo, I., Aug 1 2021, In: Physical Review B. 104, 5, 054109.Research output: Contribution to journal › Article › peer-review
The influence of alloying on the stacking fault energy of gold from density functional theory calculations
Goyal, A., Li, Y., Chernatynskiy, A., Jayashankar, J. S., Kautzky, M. C., Sinnott, S. B. & Phillpot, S. R., Feb 15 2021, In: Computational Materials Science. 188, 110236.Research output: Contribution to journal › Article › peer-review
Single-Step Direct Laser Writing of Multimetal Oxygen Evolution Catalysts from Liquid Precursors
McGee, S., Lei, Y., Goff, J., Wilkinson, C. J., Nova, N. N., Kindle, C. M., Zhang, F., Fujisawa, K., Dimitrov, E., Sinnott, S. B., Dabo, I., Terrones, M. & Zarzar, L. D., Jun 22 2021, In: ACS nano. 15, 6, p. 9796-9807 12 p.Research output: Contribution to journal › Article › peer-review
Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models
Goff, J. M., Sinnott, S. B. & Dabo, I., Feb 14 2020, In: Journal of Chemical Physics. 152, 6, 064102.Research output: Contribution to journal › Article › peer-review
Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation
Lu, Y. & Sinnott, S. B., Jan 24 2020, In: ACS Applied Nano Materials. 3, 1, p. 384-390 7 p.Research output: Contribution to journal › Article › peer-review
Multiscale computational understanding and growth of 2D materials: a review
Momeni, K., Ji, Y., Wang, Y., Paul, S., Neshani, S., Yilmaz, D. E., Shin, Y. K., Zhang, D., Jiang, J. W., Park, H. S., Sinnott, S., van Duin, A., Crespi, V. & Chen, L. Q., Dec 1 2020, In: npj Computational Materials. 6, 1, 22.Research output: Contribution to journal › Review article › peer-review