Data-Driven Many-Body Framework for Ice Nucleation at Organic-Water Interface
Oral-In-person · Withdrawn
Abstract
Phloroglucinol (1,3,5-trihydroxy benzene) dihydrate is the first identified highly effective organic ice nucleant, and a thorough understanding of phloroglucinol’s ice-binding mechanism would allow us to harness its natural properties to promote ice crystallization through applications like weather engineering, and more efficient thermal storage techniques.
We have developed the first Data-driven many-body energy (MB-nrg) potential energy function (PEFs) for a ring-molecule, phloroglucinol (1,3,5-trihydroxy benzene) dihydrate. MB-nrg PEFs provide predictive molecular models for large systems with quantum mechanical accuracy, positioning them as a powerful tool in investigating structural, thermodynamic, dynamical, and spectroscopic properties of generic molecular systems from the gas to the condensed phase. We show that our MB-nrg PEFs describe the energetics of isolated phloroglucinol molecules and their two-body interactions with high accuracy, providing insights into phloroglucinol crystal formation and stability. We also present results for the interaction of phloroglucinol with water; identifying valid conformers of phloroglucinol dihydrate and simulating behavior at the organic-water interface. Additionaly, we analyze the effect of pressure on the efficacy of nucleation and memory effects after pressurization via vibrational sum frequency generation (vSFG) spectroscopy. This represents the first step toward developing a comprehensive description of ice-binding molecules’ interaction with water, their ice-binding sites, and the kinetics of ice nucleation and antifreeze behavior.
We have developed the first Data-driven many-body energy (MB-nrg) potential energy function (PEFs) for a ring-molecule, phloroglucinol (1,3,5-trihydroxy benzene) dihydrate. MB-nrg PEFs provide predictive molecular models for large systems with quantum mechanical accuracy, positioning them as a powerful tool in investigating structural, thermodynamic, dynamical, and spectroscopic properties of generic molecular systems from the gas to the condensed phase. We show that our MB-nrg PEFs describe the energetics of isolated phloroglucinol molecules and their two-body interactions with high accuracy, providing insights into phloroglucinol crystal formation and stability. We also present results for the interaction of phloroglucinol with water; identifying valid conformers of phloroglucinol dihydrate and simulating behavior at the organic-water interface. Additionaly, we analyze the effect of pressure on the efficacy of nucleation and memory effects after pressurization via vibrational sum frequency generation (vSFG) spectroscopy. This represents the first step toward developing a comprehensive description of ice-binding molecules’ interaction with water, their ice-binding sites, and the kinetics of ice nucleation and antifreeze behavior.
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Presenters
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Alison Rhoads
- University of California, San Diego