PhD Position: Toward First-Principles Prediction of Phase Behavior for Amorphous Molecular Materials

1 Mar 2024
Job Information

Organisation/Company

University of chemistry and technology

Research Field

Chemistry » Physical chemistry

Researcher Profile

First Stage Researcher (R1)

Country

Czech Republic

Application Deadline

14 Apr 2024 - 22:00 (UTC)

Type of Contract

Other

Job Status

Full-time

Offer Starting Date

2 Sep 2024

Is the job funded through the EU Research Framework Programme?

Not funded by an EU programme

Is the Job related to staff position within a Research Infrastructure?

No

Offer Description

The Laboratory of Computational Thermodynamics at the University of Chemistry and Technology Prague, Czechia (@CervinkaGroup , https://sites.google.com/view/cervinkagroup ) calls for a PhD student in the field of computational chemistry. This position is opened in connection to a research project funded by the Czech Science Foundation.

 

Knowledge of the phase behavior of substances is a key factor in designing amorphous molecular materials, such as organic semiconductors or pharmaceutical formulations. The large structural and chemical variability of these materials requires the application of computational screening methods that can provide fast and as-accurate-as-possible estimations of their bulk thermodynamic properties. Common molecular mechanics methods (e.g., Gibbs ensemble Monte Carlo simulations) using classical force field models to predict phase behavior are notoriously challenging, yielding results far from acceptable numerical accuracy. Therefore, this thesis aims to develop a novel computational methodology based on a unique synergy of established first-principles electronic structure methods and efficient Monte Carlo simulations. This methodology aims to map the thermodynamic properties (e.g., densities, enthalpies, and Gibbs energies) of different phases over a wide range of temperatures and pressures to construct global phase diagrams. Furthermore, this approach will enhance understanding of the relationship between molecular properties, interactions, and macroscopic phase transformations in bulk materials. At each stage, the developed methodology and its features will be compared with available experimental data and results from existing computational approaches. Given the expectation that the methodology will exploit various computational frameworks, the project will also include creating program tools for required interfaces and processing simulated data in a form that allows automation of calculations, thereby making the developed methodology accessible to a broader community.

We offer

• Start from September 2024
• Doctoral scholarship and a work contract
• Catering allowance
• Work in a dynamic young research team funded by a prestigious national grant
• Access to state-of-the-art computational hardware and software
• Mastering the automation of complex quantum-chemical simulation procedure

We are looking for

• Highly motivated and responsible graduate student
• Master degree in physical chemistry, chemical physics, or computational chemistry
• Experience with performing quantum-chemical calculations of non-covalent interactions or cohesion of bulk materials is welcome
• Knowledge of Fortran, Matlab, Python, C++ or similar language is welcome.
• Excellent language skills and communication in English (level B2 or higher)
• Willingness to travel for conferences or internships abroad
• Ability to work both independently and to cooperate in a research team

How to apply

Please send your CV, a motivation letter and a potential list of publications. Include also at least one contact reference being able to confirm your profile. Send all documents via email to [email protected] . Applications are accepted until April 15 or until the position is filled. Short-listed candidates will be invited to an online interview.

Requirements
Additional Information
Work Location(s)

Number of offers available

1

Company/Institute

University of chemistry and technology

Country

Czech Republic

City

Prague

Postal Code

166 28

Street

Technická 5, Praha 6 – Dejvice

Where to apply

Website

http://[email protected]

STATUS: EXPIRED