Modeling Method for Semicrystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties.

A novel method is presented to build semicrystalline polymer models used in molecular dynamics simulations. The method allows controlling certain aspects of the molecular morphology of the material. It relies on the generation of the polymer sections in the amorphous phase of the semicrystalline structure according to the statistical polymer physics theory proposed by Adhikari and Muthukumar ( 2019, 151, 114905).

Optimization of a new interatomic potential to investigate the thermodynamic properties of hypo-stoichiometric mixed oxide fuel U Pu O.

The behaviour of stoichiometric U Pu O compounds used as nuclear fuel is relatively well understood. Conversely, the effects of stoichiometry deviation on fuel performance and fuel stability are intricate and poorly studied. In order to investigate what affect these have on the thermophysical properties of hypo-stoichiometric U Pu O mixed oxide fuel, new interaction parameters based on the many-body CRG (Cooper-Rushton-Grimes) potential formalism were optimized.

Optimization of a new interatomic potential to investigate the thermodynamic properties of hypo-stoichiometric mixed oxide fuel UPuO.

The behaviour of stoichiometric UPuOcompounds used as nuclear fuel is relatively well understood. Conversely, the effects of stoichiometry deviation on fuel performance and fuel stability are intricate and poorly studied. In order to investigate what affect these have on the thermophysical properties of hypo-stoichiometric UPuOmixed oxide fuel, new interaction parameters based on the many-body CRG (Cooper-Rushton-Grimes) potential formalism were optimized.

Simulations of Interfacial Tension of Liquid-Liquid Ternary Mixtures Using Optimized Parametrization for Coarse-Grained Models.

In this work, liquid-liquid systems are studied by means of coarse-grained Monte Carlo simulations (CG-MC) and Dissipative Particle Dynamics (DPD). A methodology is proposed to reproduce liquid-liquid equilibrium (LLE) and to provide variation of interfacial tension (IFT), as a function of the solute concentration. A key step is the parametrization method based on the use of the Flory-Huggins parameter between DPD beads to calculate solute/solvent interactions.

Physical Absorption of Green House Gases in Amines: The Influence of Functionality, Structure, and Cross-Interactions.

Monte Carlo simulations were performed in the isothermal-isobaric ensemble (NPT) to calculate the Henry constants of methane (CH), nitrous oxide (NO), and carbon dioxide (CO) in pure HO, amines, and alkanolamines using the classical Lorentz-Berthelot combining rules (L-B). The Henry constants of NO and CO in water are highly overestimated and motivated us to propose a new set of unlike interactions. Contrarily, the Henry constant of NO in MEA is underestimated by around 40%, and again, a new reoptimized cross unlike parameter is able to reproduce the constant to within 10%.