A new article has been published in the Journal of Physical Chemistry B, entitled: From Molecular Interactions to Nanocarrier design:Coarse-grained modeling of PEG Self-assembly and Hindsiilactone Encapsulation. Polyethylene glycol (PEG)-based nanocarriers represent a promising strategy for delivering hydrophobic natural products like Hindsiilactone A (HINA), yet the molecular mechanisms governing polymer–drug interactions and optimal formulation parameters …
A new article has been published in the Journal of Chemical Physics, entitled: SAFT-VR Sum: Equation of state and transport properties from ab-initio derived Sutherland sum potentials. In recent decades, Statistical Associating Fluid Theory (SAFT) has advanced both in the accuracy of the underlying perturbation theory and in the representation of increasingly realistic molecular interactions. In …
A new article has been published in Ind. Eng. Chem. Res., entitled: Review of Experimental Data and Evaluation of Equations of State for Modeling Formation of Solid CO2 in CCS and Natural Gas Applications Solid CO2 is a potential safety hazard in many applications. Freeze-out can be predicted by combining the equations of state (EoS) for …
A new article has been published in Physical Review Fluids, entitled: Introducing nonlocal solid-fluid interactions into the Navier-Stokes-Korteweg model Nanoscale fluid morphologies, including adsorbed layers and thin liquid films, are strongly influenced by intermolecular forces. In the article, we present a continuum model for nanoscale wetting that incorporates a nonlocal, Lennard-Jones-like solid-fluid interaction potential into …
Fufang Yang was awarded a prestigious Marie-Curie grant, and will join the group as a postdoc for two years. In the postdoc, he will work on unraveling the fundamentals of electrolytes with chemical reactions in thin films relevant to CCS-systems.
We welcome Vitor Heitor Cardoso Cunha as a new postdoc in the group. Vitor has a strong background on combining fluid dynamics with the Cahn-Hiliard Model/Density Gradient Theory to describe interfacial effects. Vitor is also an artist. In the postdoc, Vitor will work on improving the fundamentals of Density Functional Theory (DFT) for fluids.
A new article has been published in the Journal of Chemical Physics, entitled: The Limits of Feynman-Hibbs corrections in capturing quantum-nuclear contributions to thermophysical properties Feynman–Hibbs (FH) corrected interaction potentials provide an efficient route to approximating quantum-nuclear effects on properties of fluids and solids at cryogenic temperatures. In this study, we aim to provide insight into …
A new article has been published in Fluid Phase Equilibria, entitled: Viscosity, thermal conductivity and self-diffusion coefficient of the Lennard-Jones spline fluid: Evaluation of theories for a short-ranged potential. The Lennard-Jones/spline (LJ/s) potential is truncated and splined such that the potential and its first derivative continuously approach zero at 1.74 sigma, making it short-ranged. In …
New article on the theory of transport properties Read More »
Together with Prof. Jacob W. Leachman and Prof. I. Matveev, I have been so fortunate to get the opportunity to co-author the first text-book in decades on cryogenic hydrogen called Cool Fuel: The Science and Engineering of Cryogenic Hydrogen. After working on the book for several years, it has now been published and is available …
Cool Fuel – The first textbook in decades on cryogenic hydrogen Read More »
A new article has been published in Entropy, entitled: Thermodynamic Properties of Hydrogen Adsorbed on Graphite Surfaces at Temperatures Above 100 K: A Molecular Dynamics and Density Functional Study Improved technological solutions for the transport and storage of hydrogen are crucial for the widespread adoption of hydrogen as a clean energy carrier. Graphite-based materials have …