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Molecular Structure and Rotational Dynamics in the Acetonitrile:Acetylene (1:2) Plastic Co-Crystal at Titan Conditions
Atul C. Thakur, Richard C. Remsing
The surface of Saturn's moon Titan is coated with small molecule organic solids termed cryominerals. Cryominerals play an analogous role to minerals on Earth in Titan's surface geo…
Nuclear Quantum Effects in the Acetylene:Ammonia Plastic Co-crystal
Atul C. Thakur, Richard C. Remsing
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state poi…
Molecular Structure, Dynamics, and Vibrational Spectroscopy of the Acetylene:Ammonia (1:1) Plastic Co-Crystal at Titan Conditions
Atul C. Thakur, Richard C. Remsing
The Saturnian moon Titan has a thick, organic-rich atmosphere, and condensed phases of small organic molecules are anticipated to be stable on its surface. Of particular importance…
Distributed Charge Models of Liquid Methane and Ethane for Dielectric Effects and Solvation
Atul C. Thakur, Richard C. Remsing
Liquid hydrocarbons are often modeled with fixed, symmetric, atom-centered charge distributions and Lennard-Jones interaction potentials that reproduce many properties of the bulk…