A5102864197- Lubricants and Their Additives
- Machine Learning in Materials Science
- Ferroelectric and Piezoelectric Materials
- Diamond and Carbon-based Materials Research
- Chemical and Physical Properties in Aqueous Solutions
- Phase Equilibria and Thermodynamics
- Thermal properties of materials
- Material Dynamics and Properties
- Force Microscopy Techniques and Applications
- Thermodynamic properties of mixtures
- Metal and Thin Film Mechanics
- Surface Chemistry and Catalysis
- Magnetic and transport properties of perovskites and related materials
- Surfactants and Colloidal Systems
- Analytical chemistry methods development
- Fuel Cells and Related Materials
- Advanced Thermoelectric Materials and Devices
- Electrostatics and Colloid Interactions
- Ionic liquids properties and applications
- nanoparticles nucleation surface interactions
- Mass Spectrometry Techniques and Applications
- Thermal Expansion and Ionic Conductivity
Total (France)
2016-2024
École Centrale de Lyon
2013
Abstract Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative traditional refrigeration technologies relying greenhouse gases. Plastic crystals displaying orientational order-disorder solid-solid phase transitions have emerged among most gifted materials which realize full potential of BC cooling. However, comprehensive understanding atomistic mechanisms effects are sustained is still...
We present the open-source python package DockOnSurf which automates generation and optimization of low-energy adsorption configurations molecules on extended surfaces nanoparticles. is especially geared toward handling polyfunctional flexible adsorbates. The use this high-throughput workflow allows us to carry out screening adsorbate-surface in a systematic, customizable, traceable way, while keeping focus chemically relevant structures. strategy consists splitting exploration...
In this work, we aim to understand and predict the thermal properties of automotive lubricants using non-equilibrium molecular dynamics. After a previous study on model materials for mechanical parts car engine, now focus conductivity κ poly-α-olefin base oil (PAO4) well-known sink source method response system an imposed heat flux. We present detailed methodology calculation κ, taking into account specific constraints related under study, such as large steady-state fluctuations rapidly...
Abstract The need to move toward more sustainable lubricant materials has sparked an ever growing interest on the tribological performances of additives based environmentally friendly molecules, such as carbon-based compounds, and green liquid media aqueous solutions. prediction solubility into tribochemistry decomposition polymerization additive molecules under harsh conditions is essential for understanding atomistic mechanisms leading formation in situ lubricious tribofilms so effective...
This work discusses the ability and limitations of conductor-like screening model for realistic solvation (COSMO-RS) to predict thermodynamic properties polymer solutions over entire concentration range. For that purpose, aqueous mixtures polyethylene glycol (PEG) are used as a case study. The activity coefficients PEG + water were calculated functions molecular weight temperature. influence conformations solvated molecules, inclusion combinatorial term, description volume dependence...
In the automotive industry, control of friction and wear by lubricant in thermal engines gear box is one most important issues for fuel economy. Therefore, it needed to better understand nature tribochemical reactions with specific materials competition additives formulated order design develop lubricants that also address environmental requirements. The computational chemistry approach can give us dynamic information at atomistic electronic levels appears be a powerful tool achieve this objective.
In this work, we showcase the potential of SAFT-γ-Mie equation state to obtain, in a top-down approach, coarse-grained molecular models capable describing micellization phenomena. For purpose, selected polyethylene oxide (PEO)/polypropylene (PPO) triblock copolymers aqueous solutions as case study. The model was fitted reproduce thermophysical properties─liquid densities and vapor pressures─of small PEO/PPO oligomers well activity coefficients or liquid–liquid phase diagrams their binary...
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative traditional refrigeration technologies relying greenhouse gases. Plastic crystals displaying orientational order-disorder solid-solid phase transitions have emerged among most gifted materials which realize full potential of BC cooling. However, comprehensive understanding atomistic mechanisms effects are sustained is still missing,...