During stellar evolution, especially in the PMS, stellar structure and rotation evolve significantly causing major changes in the dynamics and global flows of the star. We wish to assess the consequences of these changes on stellar dynamo, internal magnetic field topology and activity level. To do so, we have performed a series of 3D HD and MHD simulations with the ASH code. We choose five different models characterized by the radius of their radiative zone following an evolutionary track computed by a 1D stellar evolution code. These models characterized stellar evolution from 1 Myr to 50 Myr. By introducing a seed magnetic field in the fully convective model and spreading its evolved state through all four remaining cases, we observe systematic variations in the dynamical properties and magnetic field amplitude and topology of the models. The five MHD simulations develop strong dynamo field that can reach equipartition state between the kinetic and magnetic energy and even superequipartition levels in the faster rotating cases. We find that the magnetic field amplitude increases as it evolves toward the ZAMS. Moreover the magnetic field topology becomes more complex, with a decreasing axisymmetric component and a non-axisymmetric one becoming predominant. The dipolar components decrease as the rotation rate and the size of the radiative core increase. The magnetic fields possess a mixed poloidal-toroidal topology with no obvious dominant component. Moreover the relaxation of the vestige dynamo magnetic field within the radiative core is found to satisfy MHD stability criteria. Hence it does not experience a global reconfiguration but slowly relaxes by retaining its mixed stable poloidal-toroidal topology.

We report molecular simulations of the interaction between poly­(ethylene terephthalate) (PET) surfaces and water molecules with a short-term goal to better evaluate the different energy contributions governing the enzymatic degradation of amorphous PET. After checking that the glass transition temperature, density, entanglement mass, and mechanical properties of an amorphous PET are well reproduced by our molecular model, we extend the study to the extraction of a monomer from the bulk surface in different environments, i.e., water, vacuum, dodecane, and ethylene glycol. We complete this energetic characterization by the calculation of the work of adhesion of PET surfaces with water and dodecane molecules and by the determination of the contact angle of water droplets. These calculations are compared with experiments and should help us to better understand the enzymatic degradation of PET from both the thermodynamic and molecular viewpoints.

The statistical trajectory matching (STM) method was applied successfully to derive coarse grain (CG) models for bulk properties of homopolymers. The extension of the methodology for building CG models for statistical copolymer systems is much more challenging. We present here the strategy for developing CG models for styrene−butadiene−rubber, and we compare the quality of the resulting CG force fields on the structure and thermodynamics at different chemical compositions. The CG models are used through the use of a genuine mesoscopic method called the dissipative particle dynamics method and compared to high-resolution molecular dynamics simulations. We conclude that the STM method is able to produce coarse-grained potentials that are transferable in composition by using only a few reference systems. Additionally, this methodology can be applied on any copolymer system.

During the PMS, structure and rotation rate of stars evolve significantly. We wish to assess the consequences of these drastic changes on stellar dynamo, internal magnetic field topology and activity level by mean of HPC simulations with the ASH code. To answer this question, we develop 3D MHD simulations that represent specific stages of stellar evolution along the PMS. We choose five different models characterized by the radius of their radiative zone following an evolutionary track, from 1 Myr to 50 Myr, computed by a 1D stellar evolution code. We introduce a seed magnetic field in the youngest model and then we spread it through all simulations. First of all, we study the consequences that the increase of rotation rate and the change of geometry of the convective zone have on the dynamo field that exists in the convective envelop. The magnetic energy increases, the topology of the magnetic field becomes more complex and the axisymmetric magnetic field becomes less predominant as the star ages. The computation of the fully convective MHD model shows that a strong dynamo develops with a ratio of magnetic to kinetic energy reaching equipartition and even super-equipartition states in the faster rotating cases. Magnetic fields resulting from our MHD simulations possess a mixed poloidal-toroidal topology with no obvious dominant component. We also study the relaxation of the vestige dynamo magnetic field within the radiative core and found that it satisfies stability criteria. Hence it does not experience a global reconfiguration and instead slowly relaxes by retaining its mixed poloidal-toroidal topology.