相关论文: Surface Structure of Organoclays
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
A polarizable force-field (FF) model for short- and long-alkane chains and amide derivatives was constructed based solely on accurate quantum chemical (QC) calculations. First, the FF model accuracy was accessed by performing molecular…
The supramolecular assembly of lipids into bilayer membranes is essential for cellular structure and function. However, the impact of lipid structural variations such as acyl chain length, degree of unsaturation, and headgroup type on…
Hypothesis: Seawater ice and frozen aqueous solutions in contact with air can exhibit a thin quasi-brine surface layer intruding between ice and vapor, but a detailed characterization of surface properties and its relation to three phase…
Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al.,…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
We experimentally discovered that Al2O3 and MgO exhibit well-pronounced nanometric modifications on the surfaces when irradiated under grazing incidence with 23 MeV I beam, in contrast to normal incidence irradiation with the same ion beam…
The relationship between matrix phase composition and microstructure yielding in phase separated calcium aluminosilicate glasses is investigated. Varying the treatment temperature of a phase separated glass results in glasses with different…
We consider the complexation of highly charged semiflexible polyelectrolytes with oppositely charged macroions. On the basis of scaling arguments we discuss how the resulting complexes depend on the persistence length of the…
Surfaces of natural diamonds etched in high-pressure experiments in H2O, CO2 and H2O-NaCl fluids were investigated using Atomic Force Microscopy. Partial dissolution of the crystals produced several types of surface features including the…
Microscopy observations show that suspensions of synthetic and natural nano-layered smectite clay particles submitted to a strong external electric field undergo a fast and extended structuring. This structuring results from the interaction…
Using an alpha decay level scheme, an explanation for the fine structure in odd nuclei is evidenced by taking into account the radial and rotational couplings between the unpaired nucleon and the core of the decaying system. It is stated…
Properties of polyelectrolytes in tetravalent salt solutions are intensively investigated by a coarse-grained model. The concentration of salt and the size of tetravalent counterions are found playing a decisive role on chain properties. If…
Recent experiments showed that the robust charge-ordering in manganites can be weakened by reducing the grain size down to nanoscale. Weak ferromagnetism was evidenced in both nanoparticles and nanowires of charge-ordered manganites. To…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
When two types of side chains (A,B) are densely grafted to a (stiff) backbone and the resulting bottle-brush polymer is in a solution under poor solvent conditions, an incompatibility between A and B leads to microphase separation in the…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
We explore the phase structure of a chiral model of constituent quarks and gluons implementing scale symmetry breaking at finite temperature and chemical potential. In this model the chiral dynamics is intimately linked to the trace anomaly…
Histogram-reweighting grand canonical Monte Carlo simulations are used to obtain the critical properties of lattice chains composed of solvophilic and solvophobic monomers. The model is a modification of one proposed by Larson \emph{et al.}…
Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local…