Elissaios Stavrou | 18-LW-036
Overview
We studied the athermal condensation of simple amino acids towards the formation of peptides under high-pressure conditions. Through our combined experimental and theoretical investigation of simple amino acids under static high pressure and also under simultaneous application of high pressure and plastic shear, we found that the ambient crystal structure of α-glycine has an extensive pressure resilience and stability up to at least 50 GPa. In the case of glycylglycine (the simplest polypeptide), an isosymmetric phase transition was observed at ~7 GPa. In the framework of this project, a novel quantum molecular dynamics approach was developed aiming to simulate the response of organic molecules (with a focus on glycine) under the simultaneous application of high pressure and plastic shear (V-RDAC). The V-RDAC simulations predict that glycine readily reacts when subjected to high-strain rate shearing under applied compressive loads greater than 7 GPa.
Impact on Mission
This project leveraged Lawrence Livermore National Laboratory's core competencies in bioscience and in high-performance computing, simulation, and data science. Tools developed and expertise gained through this project enhance Livermore's advanced materials core competency and support the Laboratory's defense and weapons mission areas by characterizing materials subjected to high-pressure loads.
Publications, Presentations, Etc.
Adeleke, A., et al. 2019. "High-Pressure Compound of Argon and Nickel: Noble Gas in the Earth's Core?" ACS Earth Space Chem . DOI: 10.1021/acsearthspacechem.9b00212, LLNL-JRNL-764601.
Clarke, S., et al. 2018. "Study of Glycine-Water Mixtures Under Pressure." LLNL-POST-754329.
––– . 2019. "Pressure Effects on the Structure of α-Glycylglycine." 27th International Conference on High Pressure Science and Technology (AIRAPT27), Rio de Janeiro, Brazil, August 2019. LLNL-PRES-784653.
Hinton, J., et al. 2018. "Effects of Pressure on the Structure and Lattice Dynamics a-Glycine: A Combined Experimental and Theoretical Study." Lawrence Livermore National Laboratory summer student symposium, Livermore, CA, August 2018. LLNL-POST-755982.
––– . 2019. "Effects of Pressure on the Structure and Lattice Dynamics of α-Glycine: A Combined Experimental and Theoretical Study." CrystEngComm 21, 4457. LLNL-JRNL-763707.
Kroonblawd, M., et al. 2018. "Generating Converged Quantum-Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semi-Empirical Model. American Physical Society March Meeting, Los Angeles, CA, March 2018. LLNL-POST-746702.
––– . 2018. "Generating Chemically Accurate Density Functional Tight Binding Models for Glycine Chemistry at Ambient and Extreme Conditions." 256 th ACS National Meeting and Exposition, Boston, MA, August 2018. LLNL-PRES-756610.
––– . 2018. "Leveraging High Throughput Models to Predict Condensed Phase Chemistry." Invited seminar presentation, Department of Chemistry, University of Missouri, Columbia, MO, October 2018. LLNL-PRES-758890.
Rode, K., et al., 2019. "Shear Induced Changes in Nitrogen Bonding in Alkali Metal Azides Under Pressure." Lawrence Livermore National Laboratory summer student symposium, Livermore, CA, August 2019. LLNL-POST-783213.
Stavrou, E., et al. 2018. "Synthesis of Xenon and Iron-Nickel Intermetallic Compounds at Earth's Core Thermodynamic Conditions." Physics Review Letters 120(9): 096001. doi: 10.1103/physRevLett.120.096001. LLNL-JRNL-729319.
––– . 2018. "Synthesis of Xenon and Iron-Nickel Intermetallic Compounds at Earth's Core Thermodynamic Conditions," Phys. Rev. Lett. 120, 096001(2018). LLNL-JRNL-764601.
Steele, B., et al. 2019. "Modeling Peptides Under Simultaneous Application of High Pressure and Plastic Shear." American Chemical Society National Mtg. and Expo., Orlando, FL, March/April 2019. LLNL-PRES-77057.
