Search results for "Note"
showing 10 items of 10709 documents
Phase Stability of Natural Ni0.75Mg0.22Ca0.03CO3 Gaspeite Mineral at High Pressure and Temperature
2020
[EN] Divalent metal carbonates play an important role in Earth's carbon cycle, but the effect of chemical substitution is still poorly known. In this work, we have studied the structural and vibrational properties of natural mineral gaspeite (Ni0.75Mg0.22Ca0.03CO3) under high pressure and temperature using in situ synchrotron X-ray diffraction and Raman spectroscopy in diamond-anvil cells. These experiments have been complemented by ab initio simulations. Synchrotron high-pressure XRD measurements at room temperature using He as the pressure transmitting medium have shown that the calcite-type structure is stable up to 23.3 GPa. A bulk modulus at zero pressure of B-0 = 105(2) GPa with B-0' …
Controlled production of patchy particles from the combined effects of nanoprecipitation and vitrification
2017
Using molecular dynamics simulations, we study a simple and scalable method for fabricating patchy nanoparticles via the assembly of binary polymer blends under a rapid solvent exchange. Patchiness can be achieved by incorporating a glassy component, which kinetically traps the particle morphology along the path to the equilibrium configuration. Our simulations reveal that the number of surface patches increases for larger nanoparticles and for more asymmetric blend ratios, while the size distribution of the patches remains rather uniform. Other than multi-patch nanoparticles, Janus structures have been obtained for small nanoparticles. Further, ribbon structures with elongated surface doma…
Monte Carlo Simulation of a Homopolymer−Copolymer Mixture Interacting with a Surface: Bulk versus Surface Micelles and Brush Formation
2008
Using Monte Carlo simulations of the bond fluctuation model, we study the formation of micelles in a confined mixture of asymmetric AB-diblock copolymers and homopolymers. The composition of the sphere-forming AB-diblock copolymers is fA = 1/8. The mixture is confined into a thin film. The film surfaces attract the minority component of the diblock with strength, eW. To efficiently sample the micelle size distribution and establish equilibrium between the surface and the bulk, we work in the semigrandcanonical ensemble, i.e. at fixed density and fixed chemical potential difference between the two types of chains, choosing a large incompatibility χN ≃ 100 (strong segregation regime). The com…
2D slab models of TiO2 nanotubes for simulation of water adsorption: Validation over a diameter range
2020
Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2019/2 realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART 2 .
Determination of water intrusion heat in hydrophobic microporous materials by high pressure calorimetry
2010
International audience; The understanding of interactions between a solid surface and a non-wetting liquid still remains of fundamental interest in numerous research fields, from chemistry to biology. This work focuses on the mechanisms of water intrusion in hydrophobic microporous materials through the thermal analysis of the phenomenon. A specific calorimetric technique coupled to high pressure equipment has been developed to investigate equilibrium thermal effects in such thermodynamic systems from 0 to 400 MPa under isothermal conditions. First validation tests of this method were carried out by compressing degassed water in a constant volume V with successive small pressure increments …
Translocation time of periodically forced polymer chains.
2010
6 páginas, 11 figuras.-- PACS number(s): 36.20.-r, 05.40.-a, 87.15.A-, 87.10.-e
Crystalline-Size Dependence of Dual Emission Peak on Hybrid Organic Lead-Iodide Perovskite Films at Low Temperatures
2018
In this work, we have investigated the crystalline-size dependence of optical absorption and photoluminescence emission of CH3NH3PbI3 films, which is necessary to identify the potential practical applications of the gadgets based on perovskite films. This study was carried out at low temperatures to minimize the extra complexity induced by thermal effects. The purpose was to clarify the origin of the dual emission peak previously reported in the literature. We found that the grain size is responsible for the appearance or disappearance of this dual emission on CH3NH3PbI3 at low temperatures, whereas we have inferred that the thickness of the perovskite layer is a much more important factor …
Mechanism of aluminium incorporation into C–S–H from ab initio calculations
2014
Blended cements have great potential to reduce the CO2 footprint due to cement production. C(alcium)–S(ilicate)–H(ydrate) in these novel materials is known to incorporate a considerable amount of Al. We have for the first time applied large-scale first principles calculations to address the mechanism of Al incorporation into low C/S ratio C–S–H. In agreement with state-of-the-art NMR information, our calculations show that Al substitutes Si in bridging tetrahedra only, and that substitutions in pairing tetrahedra are strongly disfavoured in a wide range of conditions. In broad terms, the energy penalty for having an Al atom in a pairing position is of about 20 kcal mol−1. Al in bridging tet…
Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects
2012
International audience; We present a detailed study on the finite size scaling behaviour of thermodynamic properties for small systems of particles embedded in a reservoir. Previously, we derived that the leading finite size effects of thermodynamic properties for small systems scale with the inverse of the linear length of the small system, and we showed how this can be used to describe systems in the thermodynamic limit [Chem. Phys. Lett. 504, 199 (2011)]. This approach takes into account an effective surface energy, as a result of the non-periodic boundaries of the small embedded system. Deviations from the linear behaviour occur when the small system becomes very small, i.e. smaller tha…
A reaction engineering approach to kinetic analysis of photocatalytic reactions in slurry systems
2016
Abstract The knowledge of the rate equation is fundamental for the assessment of the activity of the photocatalytic material and for the study, design and optimization of photocatalytic reactors. In the case of photocatalytic reactions, the local volumetric rate of photon absorption (LVRPA) affects the reaction rate and its inherently uneven distribution within a “slurry” reactor makes complex a correct kinetic analysis. In the present work it is shown which are the critical aspects of the kinetic analysis in slurry reactors and how to carry out photocatalytic experiments to minimize the misinterpretations of the experimental results. In particular, the influence of the type of illumination…