Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model

A multiscale Molecular Dynamics/Hydrodynamics implementation of the 2D Mercedes Benz (MB or BN2D) [1] water model is developed and investigated. The concept and the governing equations of multiscale coupling together with the results of the two-way coupling implementation are reported. The sensitivity of the multiscale model for obtaining macroscopic and microscopic parameters of the system, such as macroscopic density and velocity fluctuations, radial distribution and velocity autocorrelation functions of MB particles, is evaluated. Critical issues for extending the current model to large systems are discussed.

Polarization dynamics of dissipative solitons in a erbium doped fiber laser passively mode locked by carbon nanotube polymer composite

Here we present first investigation of polarization dynamics from a carbon nanotube mode locked erbium doped fiber laser. Both vector and polarization switching dissipative soliton have been observed. © 2014 Optical Society of America.

Improving the response time of polymer optical fibre Bragg grating water activity sensors

In this work we investigate the effect of temperature and diameter size on the response time of a poly(methyl methacrylate) based, polymer optical fibre Bragg grating water activity sensor. The unstrained and etched sensor was placed in an environmental chamber to maintain controlled temperature and humidity conditions and subjected to step changes in humidity. The data show a strong correlation between decrease in diameter and shorter response time. A decrease in response time was also observed with an increase in temperature.

Hydrologic Dynamics of the Ground-Water-Dependent Sian Ka’an Wetlands, Mexico, Derived from InSAR and SAR Data

The 5,280 km2 Sian Ka’an Biosphere Reserve includes pristine wetlands fed by ground water from the karst aquifer of the Yucatan Peninsula, Mexico. The inflow through underground karst structures is hard to observe making it difficult to understand, quantify, and predict the wetland dynamics. Remotely sensed Synthetic Aperture Radar (SAR) amplitude and phase observations offer new opportunities to obtain information on hydrologic dynamics useful for wetland management. Backscatter amplitude of SAR data can be used to map flooding extent. Interferometric processing of the backscattered SAR phase data (InSAR) produces temporal phase-changes that can be related to relative water level changes in vegetated wetlands. We used 56 RADARSAT-1 SAR acquisitions to calculate 38 interferograms and 13 flooding maps with 24 day and 48 day time intervals covering July 2006 to March 2008. Flooding extent varied between 1,067 km2 and 2,588 km2 during the study period, and main water input was seen to take place in sloughs during October–December. We propose that main water input areas are associated with water-filled faults that transport ground water from the catchment to the wetlands. InSAR and Landsat data revealed local-scale water divides and surface water flow directions within the wetlands.

Effects of hydrologic and water quality drivers on periphyton dynamics in the southern Everglades

Everglades periphyton mats are tightly-coupled autotrophic (algae and cyanobacteria) and heterotrophic (eubacteria, fungi and microinvertebrates) microbial assemblages. We investigated the effect of water column total phosphorus and nitrogen concentrations, water depth and hydroperiod on periphyton of net production, respiration, nutrient content, and biomass. Our study sites were located along four transects that extended southward with freshwater sheetflow through sawgrass-dominated marsh. The water source for two of the transects were canal-driven and anchored at canal inputs. The two other transects were rain-driven (ombrotrophic) and began in sawgrass-dominated marsh. Periphyton dynamics were examined for upstream and downstream effects within and across the four transects. Although all study sites were characterized as short hydroperiod and phosphorus-limited oligotrophic, they represent gradients of hydrologic regime, water source and water quality of the southern Everglades. Average periphyton net production of 1.08 mg C AFDW−1 h−1 and periphyton whole system respiration of 0.38 mg C AFDW−1 h−1 rates were net autotrophic. Biomass was generally highest at ombrotrophic sites and sites downstream of canal inputs. Mean biomass over all our study sites was high, 1517.30 g AFDW m−2. Periphyton was phosphorus-limited. Average periphyton total phosphorus content was 137.15 μg P g−1 and average periphyton total N:P ratio was 192:1. Periphyton N:P was a sensitive indicator of water source. Even at extremely low mean water total phosphorus concentrations ( ≤ 0.21 μmol l−1), we found canal source effects on periphyton dynamics at sites adjacent to canal inputs, but not downstream of inflows. These canal source effects were most pronounced at the onset of wet season with initial rewetting. Spatial and temporal variability in periphyton dynamics could not solely be ascribed to water quality, but was often associated with both hydrology and water source.

Multi-impurity adsorption model for modeling crystal purity and shape evolution during crystallization processes in impure media

Peer reviewed

Soil water dynamics and availability for citrus and peanut along a hillslope at the Sunjia Red Soil Critical Zone Observatory (CZO)

Acknowledgments This work was granted by the China-UK jointed Red Soil Critical Zone project from National Natural Science Foundation of China (NSFC: 41571130053; 41301233) and from Natural Environmental Research Council (NERC: Code: NE/N007611/1), and by the National Key Technology R&D Program of China (2011BAD31B04). We thank two anonymous reviewers for their constructive comments.

Linking high-frequency DOC dynamics to the age of connected water sources

Copyright 2016. The Authors. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

The effects of crystallization on the pulsations of white dwarf stars

Mémoire numérisé par la Direction des bibliothèques de l'Université de Montréal.

Solid-state synthesis of embedded single-crystal metal oxide and phosphate nanoparticles and in situ crystallization

A new solid state organometallic route to embedded nanoparticle-containing inorganic materials is shown, through pyrolysis of metal-containing derivatives of cyclotriphosphazenes. Pyrolysis in air and at 800 °C of new molecular precursors gives individual single-crystal nanoparticles of SiP2O7, TiO2, P4O7, WP2O7 and SiO2, depending on the precursor used. High resolution transmission electron microscopy investigations reveal, in most cases, perfect single crystals of metal oxides and the first nanostructures of negative thermal expansion metal phosphates with diameters in the range 2–6 nm for all products. While all nanoparticles are new by this method, WP2O7 and SiP2O7 nanoparticles are reported for the first time. In situ recrystallization formation of nanocrystals of SiP2O7 was also observed due to electron beam induced reactions during measurements of the nanoparticulate pyrolytic products SiO2 and P4O7. The possible mechanism for the formation of the nanoparticles at much lower temperatures than their bulk counterparts in both cases is discussed. Degrees of stabilization from the formation of P4O7 affects the nanocrystalline products: nanoparticles are observed for WP2O7, with coalescing crystallization occurring for the amorphous host in which SiP2O7 crystals form as a solid within a solid. The approach allows the simple formation of multimetallic, monometallic, metal-oxide and metal phosphate nanocrystals embedded in an amorphous dielectric. The method and can be extended to nearly any metal capable of successful coordination as an organometallic to allow embedded nanoparticle layers and features to be deposited or written on surfaces for application as high mobility pyrophosphate lithium–ion cathode materials, catalysis and nanocrystal embedded dielectric layers.

Study of the relation between the shape of lacosamide crystals and the composition of crystallization medium

Crystallization is the critical process used by pharmaceutical industries to achieve the desired size, size distribution, shape and polymorphism of a product material. Control of these properties presents a major challenge since they influence considerably downstream processing factors. Experimental work aimed at finding ways to control the crystal shape of Lacosamide, an active pharmaceutical ingredient developed by UCB Pharma, during crystallization was carried out. It was found that the crystal lattice displayed a very strong unidirectional double hydrogen bonding, which was at the origin of the needle shape of the Lacosamide crystals. Two main strategies were followed to hinder the hydrogen bonding and compete with the addition of a Lacosamide molecule along the crystal length axis: changing the crystallization medium or weakening the hydrogen bonding. Various solvents were tested to check whether the solvent used to crystallize Lacosamide had an influence on the final crystal shape. Solvent molecules seemed to slow down the growth in the length axis by hindering the unidirectional hydrogen bonding of Lacosamide crystals, but not enough to promote the crystal growth in the width axis. Additives were also tested. Certain additives have shown to compete in a more efficient way than solvent molecules with the hydrogen bonding of Lacosamide. The additive effect has also shown to be compatible with the solvent effect. In parallel, hydrogen atoms in Lacosamide were changed into deuterium atoms in order to weaken the hydrogen bonds strength. Weakening the hydrogen bonds of Lacosamide allowed to let the crystal grow in the width axis. Deuteration was found to be combinable with solvent effect while being in competition with the additive effect. The Lacosamide molecule was eventually deemed an absolute needle by the terms of Lovette and Doherty. The results of this dissertation are aimed at contributing to this classification.

The effects of crystallization on the pulsations of white dwarf stars

Mémoire numérisé par la Direction des bibliothèques de l'Université de Montréal.