Probing Spatial Locality in Ionic Liquids with the Grand Canonical Adaptive Resolution Molecular Dynamics Technique

We employ the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to test the spatial locality of the 1-ethyl 3-methyl imidazolium chloride liquid. In GC-AdResS atomistic details are kept only in an open sub-region of the system while the environment is treated at coarse-grained level, thus if spatial quantities calculated in such a sub-region agree with the equivalent quantities calculated in a full atomistic simulation then the atomistic degrees of freedom outside the sub-region play a negligible role. The size of the sub-region fixes the degree of spatial locality of a certain quantity. We show that even for sub-regions whose radius corresponds to the size of a few molecules, spatial properties are reasonably {reproduced} thus suggesting a higher degree of spatial locality, a hypothesis put forward also by other {researchers} and that seems to play an important role for the characterization of fundamental properties of a large class of ionic liquids

Error in hydraulic head and gradient time-series measurements: a quantitative appraisal

&amp;lt;p&amp;gt;&amp;lt;strong&amp;gt;Abstract.&amp;lt;/strong&amp;gt; Hydraulic head and gradient measurements underpin practically all investigations in hydro(geo)logy. There is sufficient information in the literature to suggest that head measurement errors may be so large that flow directions can not be inferred reliably, and that their magnitude can have as great an effect on the uncertainty of flow rates as the hydraulic conductivity. Yet, educational text books contain limited content regarding measurement techniques and studies rarely report on measurement errors. The objective of our study is to review currently-accepted standard operating procedures in hydrological research and to determine the smallest head gradients that can be resolved. To this aim, we first systematically investigate the systematic and random measurements errors involved in collecting time series information on hydraulic head at a given location: (1) geospatial position, (2) point of head, (3) depth to water, and (4) water level time series. Then, by propagating the random errors, we find that with current standard practice, horizontal head gradients&amp;amp;#8201;&amp;lt;&amp;amp;#8201;10&amp;lt;sup&amp;gt;&amp;amp;#8722;4&amp;lt;/sup&amp;gt; are resolvable at distances&amp;amp;#8201;&amp;amp;#10886;&amp;amp;#8201;170&amp;amp;#8201;m. Further, it takes extraordinary effort to measure hydraulic head gradients&amp;amp;#8201;&amp;lt;&amp;amp;#8201;10&amp;lt;sup&amp;gt;&amp;amp;#8722;3&amp;lt;/sup&amp;gt; over distances&amp;amp;#8201;&amp;lt;&amp;amp;#8201;10&amp;amp;#8201;m. In reality, accuracy will be worse than our theoretical estimates because of the many possible systematic errors. Regional flow on a scale of kilometres or more can be inferred with current best-practice methods, but processes such as vertical flow within an aquifer cannot be determined until more accurate and precise measurement methods are developed. Finally, we offer a concise set of recommendations for water level, hydraulic head and gradient time series measurements. We anticipate that our work contributes to progressing the quality of head time series data in the hydro(geo)logical sciences, and provides a starting point for the development of universal measurement protocols for water level data collection.&amp;lt;/p&amp;gt; </jats:p

How phyllosilicate mineral structure affects fault strength in Mg-rich fault systems

The clay mineralogy of fault gouges has important implications for the frictional properties of faults, often identified as a major factor contributing to profound fault weakness. This work compares the frictional strength of a group of Mg‐rich minerals common in the Mg‐Al‐Si‐O compositional space (talc, saponite, sepiolite, and palygorskite) by conducting triaxial frictional tests with water or argon as pore fluid. The studied minerals are chemically similar but differ in their crystallographic structure. Results show that fibrous Mg‐rich phyllosilicates are stronger than their planar equivalents. Frictional strength in this group of minerals is highly influenced by strength of the atomic bonds, continuity of water layers within the crystals, and interactions of mineral surfaces with water molecules, all of which are dictated by crystal structure. The formation and stability of the minerals studied are mainly controlled by small changes in pore fluid chemistry, which can lead to significant differences in fault strength

First Evidence of Reproductive Adaptation to “Island Effect” of a Dwarf Cretaceous Romanian Titanosaur, with Embryonic Integument In Ovo

<div><h3>Background</h3><p>The Cretaceous vertebrate assemblages of Romania are famous for geographically endemic dwarfed dinosaur taxa. We report the first complete egg clutches of a dwarf lithostrotian titanosaur, from Toteşti, Romania, and its reproductive adaptation to the “island effect”.</p> <h3>Methodology/Findings</h3><p>The egg clutches were discovered in sequential sedimentary layers of the Maastrichtian Sânpetru Formation, Toteşti. The occurrence of 11 homogenous clutches in successive strata suggests philopatry by the same dinosaur species, which laid clutches averaging four ∼12 cm diameters eggs. The eggs and eggshells display numerous characters shared with the positively identified material from egg-bearing level 4 of the Auca Mahuevo (Patagonia, Argentina) nemegtosaurid lithostrotian nesting site. Microscopic embryonic integument with bacterial evidences was recovered in one egg. The millimeter-size embryonic integument displays micron size dermal papillae implying an early embryological stage at the time of death, likely corresponding to early organogenesis before the skeleton formation.</p> <h3>Conclusions/Significance</h3><p>The shared oological characters between the Haţeg specimens and their mainland relatives suggest a highly conservative reproductive template, while the nest decrease in egg numbers per clutch may reflect an adaptive trait to a smaller body size due to the “island effect”. The combined presence of the lithostrotian egg and its embryo in the Early Cretaceous Gobi coupled with the oological similarities between the Haţeg and Auca Mahuevo oological material evidence that several titanosaur species migrated from Gondwana through the Haţeg Island before or during the Aptian/Albian. It also suggests that this island might have had episodic land bridges with the rest of the European archipelago and Asia deep into the Cretaceous.</p> </div

Einfluss der Oberflaecheneigenschaften von Mikroorganismen auf die Adsorption an poroesen Traegermaterialien und deren Anwendungen als Immobilisierungsmatrix

SIGLEAvailable from TIB Hannover: DW 4793 / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekDEGerman

Molecular dynamics of open systems: construction of a mean-field particle reservoir

The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some freedom in the implementation of the reservoirs. Here, we construct a combined, explicit reservoir by interfacing the atomistic region with regions of point-like, non-interacting particles (tracers) embedded in a thermodynamic mean field. The tracer molecules acquire atomistic resolution upon entering the atomistic region and equilibrate with this environment, while atomistic molecules become tracers governed by an effective mean-field potential after crossing the atomistic boundary. The approach is extensively tested on thermodynamic, structural, and dynamic properties of liquid water. Conceptual and numerical advantages of the procedure as well as new perspectives are highlighted and discussed