Related papers: Decoupling Precipitation and Surface Complexation …
Aminosilanes are routinely employed for charge reversal or to create coupling layers on oxide surfaces. We present a chemical vapor deposition method to pattern mica surfaces with regions of high-quality aminosilane…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
In this contribution, we compute the $^1$H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster Molecular Dynamics (CCMD) trajectories…
We report a molecular dynamics investigation of 2,4-dichlorophenoxyacetic acid (2,4-D) adsorption at the aqueous-biochar interface using experimentally constrained woody biochar models representative of softwood-derived biochars produced at…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
The Mars Science Laboratory (MSL) Rover Environmental Monitoring Station (REMS) has now made continuous in-situ meteorological measurements for several martian years at Gale crater, Mars. Of importance in the search for liquid formation are…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
In regenerative medicine research, we experimentally design the composition of chemical medium. We add different components to 384-well plates and culture the biological cells. We monitor the condition of the cells and take time-lapse…
In the present study, we report our findings on various asphaltenes-water interactions at a high reservoir condition (550 K and 200 bar) and the role of water in asphaltene association during the waterflooding process. Molecular dynamics…
Mon R2, at a distance of 830 pc, is the only ultracompact HII region (UC HII) where the photon-dominated region (PDR) between the ionized gas and the molecular cloud can be resolved with Herschel. HIFI observations of the abundant compounds…
The prebiotic history of phosphorus is a matter of debate in the scientific community: its origin, how it landed on Earth, the selective speciation of the phosphate, and its inclusion into the organic matrix are the main unsolved issues. In…
Aims: To investigate magnetic reconnection rates during the coalescence of two current loops in the solar chromosphere, by altering the neutral-hydrogen to proton density ratio, ioniziation/recombination coefficients, collision frequency…
Birnessite was synthetized through redox reaction by mixing MnO4-, Mn2+ and OH- solutions. The Mn(VII): Mn(II) ratio of 0.33 was chosen and three methods were used consisting in a quick mixing under vigorous stirring of two of the three…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
Microplastic (MP) pollution is a well document threat to our aquatic and terrestrial ecosystems, however, the mechanisms by which MPs are transported in river flows are still unknown. The transport of MPs and natural sediment in aquatic…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…