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We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
A new three-dimensional (3D) multiphase computational fluid dynamics (CFD) model for adsorption physics in packed beds of spherical beads is developed and validated. The model is constituted at a macroscopic scale that integrates new…
Understanding the semiconductor-electrolyte interface in photoelectrochemical (PEC) systems is crucial for optimizing stability and reactivity. Despite the challenges in establishing reliable surface structure models during PEC cycles, this…
We present a theory for the kinetics of surfactant adsorption at the interface between an aqueous solution and another fluid (air, oil) phase. The model relies on a free-energy formulation. It describes both the diffusive transport of…
Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a…
Accurate quantification of protein-nanoparticle interactions is essential for applications in nanobiotechnology, nanomedicine, and drug delivery. Motivated by recent computational and experimental work, we combine coarse-grained united-atom…
A dynamic wetting problem is studied for a moving thin fiber inserted in fluid and with a chemically inhomogeneous surface. A reduced model is derived for contact angle hysteresis by using the Onsager principle as an approximation tool. The…
The degradation of the hemi-wicking property of superhydrophilic high-energy surfaces due to contaminant adsorption from the ambient atmosphere is well documented. This degradation compromises the performance of such surfaces, thus…
Disequilibrium chemical processes have a large effect upon the spectra of substellar objects. To study these effects, dynamical disequilibrium has been parameterized using the quench and eddy diffusion approximations, but little work has…
Motivated by recent experimental work on multicomponent lipid membranes supported by colloidal scaffolds, we report an exhaustive theoretical investigation of the equilibrium configurations of binary mixtures on curved substrates. Starting…
We review a new theoretical approach to the kinetics of surfactant adsorption at fluid-fluid interfaces. It yields a more complete description of the kinetics both in the aqueous solution and at the interface, deriving all equations from a…
We present a study combining experimental measurements, theoretical analysis, and simulations to investigate core-shell microcapsules interacting with a solid boundary, with a particular focus on understanding the short-range potential…
Motivated by the recent successful synthesis of biphenylene structure [Science 372, (2021), 852], we have explored the sensing properties of this material towards the catechol biomolecule by performing the first-principles density…
Based on a newly developed contact-density chain-growth algorithm, we have simulated a nongrafted peptide in the vicinity of different attractive substrates. We analyzed the specificity of the peptide adsorption by focussing on the…
A great variety of biologically relevant monolayers present phase coexistence characterized by domains formed by lipids in an ordered phase state dispersed in a continuous, disordered phase. The difference in surface densities between these…
Multi-component alloys offer broad tunability for addressing challenges in materials science, but their vast configurational space makes their surface chemistry highly sensitive to operating conditions, for example through adsorption and…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…