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1. Two PHD positions in dft-md simulations at - the department of mechanical engneering, Texas Tech University (TTU), Lubbock, TX


Combining molecular modeling and simulations with experiments to build an understanding on surface structures and properties of metals, oxides, and oxyhydroxides related to the investigation of metal-based nanoparticles. Metal-based nanoparticles have a large potential application in many fields, for instance in a preparation of nanocomposites, catalysts, fuel cells electrodes and batteries. The processes of surface modifications by thermal and chemical treatment can improve the desired properties of these particles. These processes can lead to a formation of extra thin, chemically modified shells (e.g., oxidized layers) at the metal nanoparticle surfaces. The mechanisms of the formation and surface modifications and creation of metal-oxide interfaces are still not very well understood at molecular scale. Thus, molecular modeling methods are essential for a deep knowledge of surface processes.

The tasks of the PhD students

Ab initio simulation techniques based on density functional theory will be applied for better understanding of the structure and chemical processes of surface modifications of nanoparticles (particularly of Al and Mg types). In this context, surfaces such as aluminum oxides and oxyhydroxides and Mg oxides will be modeled, their surface reactivity and interactions with various surface modifiers (e.g., fluorinated hydrocarbons) will be performed. Further, formation, structure, and stability of resulted metal-oxide interfaces will be investigated by molecular modeling as well. Our institution is based on an interdisciplinary, innovative, and dynamic collaboration. You will access to the experimental data provided by the Combustion Lab lead by Prof. Michelle Pantoya (Mechanical Engineering, TTU) and the research group in theoretical chemistry of Prof. Daniel Tunega (University of Natural Resources and Life Sciences, Vienna, Austria). You will profit from a systematic development of your scientific carrier at our institution, in addition to personal development possibilities Therefore, you are expected to actively publicize the scientific results in peer-reviewed journals, workshops, and scientific conferences.

Adelia Aquino:

Required skills
Strong communication capabilities in English Programming skills and knowledge about quantum mechanical simulations (DFT in particular) and molecular dynamics are beneficial.

If you are interested, please send the contact of one reference person and the undergraduate records to Adelia Aquino (adelia.aquino@ttu.edu).

The selected candidates must enroll to a PhD program at the Department of Mechanical Engineering, Texas Tech University:

Fonte: Adelia Aquino (Texas Tech Universit)

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