Hydrogen Bonding in Liquid Ammonia.

Krishnamoorthy, Aravind; Nomura, Ken-Ichi; Baradwaj, Nitish; Shimamura, Kohei; Ma, Ruru; Fukushima, Shogo; Shimojo, Fuyuki; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya

Krishnamoorthy, Aravind; Nomura, Ken-Ichi; Baradwaj, Nitish; Shimamura, Kohei; Ma, Ruru; Fukushima, Shogo; Shimojo, Fuyuki; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya.

Afiliación

Krishnamoorthy A; Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089, United States.
Nomura KI; Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089, United States.
Baradwaj N; Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089, United States.
Shimamura K; Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan.
Ma R; Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089, United States.
Fukushima S; Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan.
Shimojo F; Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan.
Kalia RK; Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089, United States.
Nakano A; Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089, United States.
Vashishta P; Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089, United States.

J Phys Chem Lett ; 13(30): 7051-7057, 2022 Aug 04.

Article en En | MEDLINE | ID: mdl-35900140

RESUMEN

The nature of hydrogen bonding in condensed ammonia phases, liquid and crystalline ammonia has been a topic of much investigation. Here, we use quantum molecular dynamics simulations to investigate hydrogen bond structure and lifetimes in two ammonia phases: liquid ammonia and crystalline ammonia-I. Unlike liquid water, which has two covalently bonded hydrogen and two hydrogen bonds per oxygen atom, each nitrogen atom in liquid ammonia is found to have only one hydrogen bond at 2.24 Å. The computed lifetime of the hydrogen bond is t â 0.1 ps. In contrast to crystalline water-ice, we find that hydrogen bonding is practically nonexistent in crystalline ammonia-I.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2022 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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