Adsorption Free Energy of Single Amino Acids at the Rutile (110)/ Water Interface Studied by Well-Tempered Metadynamics
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Molecular dynamics simulations were used to investigate possible explanations for experimentally observed differences in the growth modification of calcite particles by two organic additives, polyacrylic acid (PAA) and polyaspartic acid (p-ASP). The more r ...
The ability to predict the distribution of metals in geologic systems requires a modeling approach that can describe the competition among adsorbing surfaces for the metal of interest. In this study, we test if a component additivity (CA) surface complexat ...
The dispersion of highly hydrophobic carbon materials such as carbon nanotubes in biological media is a challenging issue. Indeed, the nonspecific adsorption of proteins occurs readily when the nanotubes are introduced in biological media; therefore, a met ...
In this article we review a set of methods for exploring the space of a set of collective variables, and to reconstruct the associated Landau free energy in presence of metastabilities: Temperature Accelerated Molecular Dynamics (TAMD), its extension, Temp ...
CuO have potential applications in various fields, such as gas sensors, solar energy and catalysis. With the aim of trying to obtain CuO with a high specific surface area, an oxalate precipitation route followed by thermal decomposition was studied. Four d ...
It has been suggested that amphiphilic amino acids play an important role in the adsorption of proteins on nanostructured surfaces with an ordered, striped domain structure such as those presented by monolayer-protected metal nanoparticles (MPMNs). We have ...
The interface between two immiscible electrolyte solutions (ITIES) provides a well-defined platform for fundamental studies of adsorption processes and molecular reactivity in general. Two bio-inspired systems are considered in the present work: adsorbed p ...
An efficient adsorbent for butadiene was synthesized via soft hydrothermal treatment (2 h in boiling water followed by 1 h calcination at 573 K) of industrial Na-X. The adsorption capacity of the zeolite was studied in the low concentration range (20–300 p ...
Detailed neutron powder diffraction (NPD) expts. were carried out on the parent and CO2 adsorbed Mg-MOF-74 (MOF: metal-org. framework). Data collected at low temp. revealed two CO2 adsorption sites on the pore surface and multiple changes in the framework ...
We report the design and characterization of a new molecular-beam/surface-science apparatus for quantum state-resolved studies of gas/surface reaction dynamics combining optical state-specific reactant preparation in a molecular beam by rapid adiabatic pas ...