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DDC: 530 × Subject: Molecular dynamics simulations ×

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    Thermal and structural properties of the martensitic transformations in Fe7Pd3 shape memory alloys: An ab initio-based molecular dynamics study
    ([London] : IOP, 2019) Holm, Alexander; Mayr, Stefan G.
    Ferromagnetic shape memory alloys, including the Fe7Pd3 system, constitute an upcoming class of functional materials, whose atomic-scale physical foundations are still insufficiently understood. The present work employs molecular dynamics simulations, based on ab initio derived embedded atom method potentials, to study martensitic transformations and twin variant reorientation. We address thermal and stress induced austenite-martensite transitions, twinning, as well as twin boundary mobility. While the predicted thermal properties are in accordance with experimental observations, we explore the detailed crystallography underlying transformation as well as twin boundary motion. © 2019 The Author(s).
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    Phosphate Vibrations Probe Electric Fields in Hydrated Biomolecules: Spectroscopy, Dynamics, and Interactions
    (Washington, DC : Soc., 2021) Elsaesser, Thomas; Schauss, Jakob; Kundu, Achintya; Fingerhut, Benjamin P.
    Electric interactions have a strong impact on the structure and dynamics of biomolecules in their native water environment. Given the variety of water arrangements in hydration shells and the femto- to subnanosecond time range of structural fluctuations, there is a strong quest for sensitive noninvasive probes of local electric fields. The stretching vibrations of phosphate groups, in particular the asymmetric (PO2)− stretching vibration νAS(PO2)−, allow for a quantitative mapping of dynamic electric fields in aqueous environments via a field-induced redshift of their transition frequencies and concomitant changes of vibrational line shapes. We present a systematic study of νAS(PO2)− excitations in molecular systems of increasing complexity, including dimethyl phosphate (DMP), short DNA and RNA duplex structures, and transfer RNA (tRNA) in water. A combination of linear infrared absorption, two-dimensional infrared (2D-IR) spectroscopy, and molecular dynamics (MD) simulations gives quantitative insight in electric-field tuning rates of vibrational frequencies, electric field and fluctuation amplitudes, and molecular interaction geometries. Beyond neat water environments, the formation of contact ion pairs of phosphate groups with Mg2+ ions is demonstrated via frequency upshifts of the νAS(PO2)− vibration, resulting in a distinct vibrational band. The frequency positions of contact geometries are determined by an interplay of attractive electric and repulsive exchange interactions.