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Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular…
Biochars have been attracting renewed attention as economical and environmentally friendly carbon sequestration materials with a diverse range of applications. However, experimental developments may be limited by the lack of molecular-level…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…
Understanding interfacial phenomena in confined systems is important for optimizing CO2 capture technologies. Here, we present a comprehensive investigation of CO2 adsorption in hydrated amorphous silica nanopores through an integrated…
The behavior of colloidal particles with a hard core and a soft shell has attracted the attention for researchers in the physical-chemistry interface not only due the large number of applications, but due the unique properties of these…
Using extensive Monte Carlo simulations, we investigate the surface adsorption of self-avoiding trails on the triangular lattice with two- and three-body on-site monomer-monomer interactions. In the parameter space of two-body, three-body,…
We present a model treating the kinetics of adsorption of soluble surface-active molecules at the interface between an aqueous solution and another fluid phase. The model accounts for both the diffusive transport inside the solution and the…
This study explores the hydrogen bond-mediated association between chitosan (CHI) and alkyl polyglucoside (APG), a bio-based surfactant, in acidic conditions with varying ionic strengths. Unlike conventional polyelectrolyte-surfactant…
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applications in nanoscale engineering devices under ambient…
The adsorption of anions from aqueous solution on the air/water interface controls important heterogeneous chemistry in the atmosphere and is thought to have similar physics to anion adsorption at hydrophobic interfaces more generally.…
In biomimetic and biological systems, interactions between surfaces are often mediated by adhesive molecules, nanoparticles, or colloids dispersed in the surrounding solution. We present here a general, statistical-mechanical model for two…
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
The adsorption of mixtures of charged polymers onto solid surfaces presents a big interest in different technological and industrial fields, and in particular, in cosmetics. This requires to deepen on the most fundamental physico-chemical…
The adsorption at the interface between an aqueous solution of several surface-active agents and another fluid (air or oil) phase is addressed theoretically. We derive the kinetic equations from a variation of the interfacial free energy,…
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis, if the active sites can be uniquely determined. In this work, we study the interaction of C2H4 with a model…
Using surface-tension measurements, we study the brush-limited adsorption dynamics of a range of amphiphilic polymers, PAAH-$\alpha$-$\textrm{C}_n$ composed of a poly(acrylic acid) backbone, PAAH, grafted with a fraction $\alpha$ of alkyl…