PhD Position

Freie Universität (FUB), Department of Mathematics and Computer Science, and Zuse Institute Berlin (ZIB).


Duration of Contract: 3 years, category: 3/4-13 TV-L FU
Deadline: 29.01.2018
Title:Non-equilibrium Grand Canonical Path Integral Adaptive Resolution simulation of molecules solvated in water.
Project: The project concerns the (i) extension of GC-AdResS to ring-contraction PI techniques and/or to quantum thermostats, (ii) implementation of other water models in (PI-)AdResS, with priority to the MB-pol. Such technical improvements will be then merged with (iii) the technical implementation of the Non Equilibrium MD approach for a water system solvating a molecule embedded in a time-dependent electric field. As preliminary test system, we will use the alanine dipeptide in water. The available data of the previous classical simulation can be employed to judge about the correctness of the technical implementation of NEMD in AdResS. Upon positive outcome regarding the technical implementation, next, (iv) simulations of one fullerene in water in the presence of an electric field will be performed. The idea is that of exploring the change of the solvation shell structure as a function of frequency and amplitude of the electric field. The study regarding the solvation of fullerene will help to estimate the interesting range of frequencies and amplitudes of the EF in order to change the structural features of solvation in the perspective of aggregation of fullerene molecules. If possible, next (v) we will consider two fullerene molecules in water and, with the help of the AdResS simulations, study in details their aggregation process.

Requirements and Qualifications:
We search for a talented and motivated student with the following characteristics: The candidate must hold a Master degree if computational physics, computational chemistry or applied mathematics/scientific computing. The knowledge and experience with Molecular Dynamics codes is mandatory, together with the capability of computer coding. Students with a master thesis in Molecular Dynamics will be strongly preferred. A very good background in statistical mechanics and thermodynamics is also required.

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