Nuclear Quantum Effects on Glassy water and Hexagonal Ice under pressure: Vitrification and Pressure
Discipline: Chemical Sciences
Subcategory: physical
Session: 4
Room: 2 - International Ballroom North
Bibi Ameena Khan - Brooklyn College CUNY
Co-Author(s): Ali Eltareb: Brooklyn College CUNY
Nuclear Quantum Effects on Glassy water and Hexagonal Ice under pressure: Vitrification and Pressure-Induced Transformations
Bibi A. Khan: CUNY- Brooklyn College, NY
Co-author: Ali Eltareb: CUNY- Brooklyn College, NY
Water’s complex phase behavior, particularly nuclear quantum effects (NQE) on amorphous and crystalline phases, remains poorly understood despite its significance in science and engineering. This study examines NQE’s role in H₂O and D₂O vitrification under isobaric cooling and pressure-induced transformations among low-density amorphous ice (LDA), high-density amorphous ice (HDA), and hexagonal ice (Ih), with implications for cryopreservation, materials science, and high-pressure physics [1].These insights are essential for understanding water’s anomalous properties and their implications for fields such as cryopreservation, material science, and high-pressure physics.
Classical and path-integral molecular dynamics (MD and PIMD) simulations were conducted for H₂O and D₂O across various pressures and temperatures. Isobaric cooling (P = 0.1–1000 MPa) at 10 K/ns from 240 K to 35 K produced amorphous ices [2] with densities dependent on pressure. NQE caused density reductions and altered hydrogen-bond (HB) geometry, resulting in longer, less linear HBs in LDA, HDA, and Ih, though the overall structure of the intermediate amorphous ice (IA) was unaffected.
Additionally, our isothermal compression/decompression simulations at 40–120 K and 0.1–1000 MPa revealed NQE softened the HB network, slightly reducing LDA-to-HDA and Ih-to-HDA transition pressures, consistent with experimental data. In D₂O, NQE-induced differences in bond strength and geometry highlighted isotope effects, with D₂O forming stronger HBs than H₂O under certain conditions [3]. These results enhance our understanding of water’s anomalies and provide a basis for further NQE studies in other systems.
Acknowledgments: SCORE Program (NIH) and NSF CREST Center for IDEALS.
Faculty Advisor: Dr. Nicolas Giovambattista, ngiovambattista@brooklyn.cuny.edu
[1] Pablo G. Debenedetti. “Supercooled Liquids and the Glass Transition.” Nature 410, no. insight review articles (March 8, 2001): 259–67.
[2] Eltareb, López, and Giovambattista, “A Continuum of Amorphous Ices between Low-Density and High-Density Amorphous Ice.” Communications Chemistry., 2024.
[3] Mishima, Osamu. “Liquid-Liquid Critical Point in Heavy Water.” Phys. Rev. Lett. 85, no. 2 (July 2000): 334–36.
Funder Acknowledgement(s): 1. SCORE Program of the National Institutes of Health 2. NSF CREST Center for Interface Design and Engineered Assembly of Low Dimensional systems (IDEALS)
Faculty Advisor: Dr. Nicolas Giovambattista, ngiovambattista@brooklyn.cuny.edu
Role: I carried out MD simulations for classical and quantum systems for H2O and amorphous ices. These included equilibrium simulations at T = 240 K - 80K for liquid as well as Ih. I've also completed the compression/decompression runs to produce the various amorphous ices.