Postdoc Position in Modeling of the Phase Equilibria of Mixtures Encountered in the Production of Biofuels, ENSTA, France

Topic: Modeling of the phase equilibria of mixtures encountered in the production of biofuels

Keywords: statistical thermodynamics, phase equilibria, SAFT equations of state, ab initio calculations, Gibbs Monte-Carlo simulations.

Location: ENSTA – ParisTech , Paris 15ème, France. The ENSTA -ParisTech engineering school occupies a privileged place in the French educational system, and is part of the small core of most famous engineering schools of France.

The postdoc can begin in November 2009. This is a one-year contract, renewable for a total period of two years.

Objectives:
This postdoc position is offered as part of a research ANR project (National Research Agency) involving both academic and industrial partners. The project’s main goal is the development of predictive models for restoring the thermodynamic behavior of mixtures of oxygen molecules associated with the production of second generation biofuels. Knowledge of phase equilibria is essential in the design of unit operations of industrial chemical processes (distillation columns, decanters, crystallizers, multiphase reactors).

One objective of the work is the development of a database of ab initio calculations for the studied molecules and the predictions of phase equilibria of mixtures with the COSMO-RS approach.

The other part of the study will be to the use and development of equations of state based on statistical thermodynamlique to predict the liquid-vapor and liquid-liquid multi-component mixtures related to biofuels. The development of such equations of state will invole the Monte-Carlo simulations of prototype molecular models. The postdoc will be able to reinforce his knowledges in a wide range of domains, going from ab initio methods to phase equilibria calculations, theoretical equations of state and Monte Carlo simulations.

Candidates must have a Ph.D in physical chemistry or chemical engineering. The future postdoc should have excellent skills in mathematics and numerical methods, physical chemistry, statistical physics and thermodynamics of solutions and a long experience in programming in FORTRAN. An experience in calculation of phase equilibria using an equation of state like SAFT or using molecular simulation is strongly recommended. An experience in ab initio calculations would be very appreciated. The candidate must demonstrate a high degree of autonomy and very good skills in written and spoken English.

Funding: ANR national research agency. Salary: around 2000 euros, taxes removed.
Contact: Send a detailed resume of several pages, with a description of the research topics, publications, conferences, several references), and a cover letter to:

Patrice Paricaud Email: patrice.paricaud[ at ]ensta.fr (Tel. +33 (0) 1 45 52 35 31)