2026-10-12T20:47:21Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34027981 2026-09-29T22:03:39Z category_1 category_4 category_21 category_24 category_873 category_39 category_734 category_62 category_64 category_135 portal_63 item_type_6 month_year_09_2026

Hydrogen Bonding in Supercritical Water Using Quantum Molecular Dynamics Nitish Baradwaj (8960327) Aiichiro Nakano (1403197) Rajiv K. Kalia (1781878) Priya Vashishta (1781872) Biophysics Biochemistry Biotechnology Evolutionary Biology Chemical Sciences not elsewhere classified Ecology Biological Sciences not elsewhere classified Marine Biology Cancer Computational Biology density functional theory critical point (< 221 bar ), >< sub >< 000 k across quantum molecular dynamics investigate hydrogen bonding hydrogen bonds remains hydrogen bonds persist 1 – 1 scw ), defined use qmd simulations hydrogen bonding hydrogen bond ></ sub simulations indicate qmd simulations k </ significant reduction reduced level proves robust planetary sciences offering insights great interest findings provide extreme conditions detailed understanding bond lifetimes altered properties In supercritical water (SCW), defined as water above its critical point (<i>T</i>_<i>c</i> = 647<i>K</i>, <i>P</i>_<i>c</i> = 221 bar), the nature of hydrogen bonds remains a topic of great interest. While neutron scattering studies suggest a significant reduction in hydrogen bonding in SCW, quantum molecular dynamics (QMD) simulations indicate that hydrogen bonds persist but with altered properties. We use QMD simulations with density functional theory to investigate hydrogen bonding in SCW. We introduce an electron charge density overlap based criterion to define a cutoff for H-bonds, which proves robust under extreme conditions. QMD simulations at 1,000 K across a range of densities (0.1–1.0 g/cm³) reveal that a reduced level of residual hydrogen bonding persists in SCW. Our findings provide a useful and detailed understanding of the nature of the hydrogen bond and its dynamics, including H-bond lifetimes in supercritical water, offering insights for applications in chemistry, energy, and planetary sciences. 2026-09-29T00:00:00Z Text Journal contribution 10.1021/acs.jpclett.6c02526.s001 https://figshare.com/articles/journal_contribution/Hydrogen_Bonding_in_Supercritical_Water_Using_Quantum_Molecular_Dynamics/34027981 CC BY-NC 4.0