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Water equilibrium

Giuseppe Lanza, Maria A Chiacchio
Exploration of interfacial hydration networks of zwitterion and non-ionized trialanine has been performed using DFT-M062X quantum chemical computations explicitly considering up to 41 water molecules. The step-by-step water molecules peptide surrounding, carried out for unfolded extended (β), polyproline II (PPII) conformations reveals the crucial importance of explicit solvent effects in stabilizing the zwitterion form and the left-handed PPII-helix ubiquitously found at room temperature for short polyalanines...
October 21, 2016: Journal of Physical Chemistry. B
Purva P Bhojane, Michael R Duff, Khushboo Bafna, Gabriella P Rimmer, Pratul K Agarwal, Elizabeth E Howell
Folate, or vitamin B9, is an important compound in one carbon metabolism. Previous studies have found weaker binding of dihydrofolate to dihydrofolate reductase in the presence of osmolytes. In other words, osmolytes are more difficult to remove from the dihydrofolate solvation shell than water; this shifts the equilibrium towards the free ligand and protein species. This study uses vapor pressure osmometry to explore the interaction of folate with the model osmolyte, glycine betaine. This method yields a preferential interaction potential (μ23/RT value)...
October 21, 2016: Biochemistry
Giorgio Lanzani, Ari P Seitsonen, Marcella Iannuzzi, Kari Laasonen, Simo Olavi Pehkonen
The chemistry of aluminium or oxo-aluminium in water is still relatively unknown, although it is the basis for many chemical and industrial processes, including floc- culation in water treatment plants. Trimeric species have a predominant role in the formation of the Keggin cations, which are the basic building block of aluminium- based chemicals. Despite this, the details of the structural evolution of these small solvated clusters and how this is related to the processes leading to the formation of larger aggregates is still an open issue...
October 21, 2016: Journal of Physical Chemistry. B
Liina Pajusalu, Georg Martin, Tiina Paalme, Arno Põllumäe
Anthropogenic carbon dioxide (CO2) emissions to the atmosphere are causing reduction in the global ocean pH, also known as ocean acidification. This change alters the equilibrium of different forms of dissolved inorganic carbon in seawater that macroalgae use for their photosynthesis. In the Baltic Sea, benthic macroalgae live in a highly variable environment caused by seasonality and rapid changes in meteorological conditions. The effect of increasing water CO2 concentration on the net photosynthesis of the red macroalgae Furcellaria lumbricalis (Hudson) Lamouroux was tested in short-term mesocosm experiments conducted in Kõiguste Bay (N Gulf of Riga) in June-July 2012 and 2013...
2016: PeerJ
Shauna M Baillie, Andrew M Muir, Michael J Hansen, Charles C Krueger, Paul Bentzen
BACKGROUND: Adaptive radiation involving a colonizing phenotype that rapidly evolves into at least one other ecological variant, or ecotype, has been observed in a variety of freshwater fishes in post-glacial environments. However, few studies consider how phenotypic traits vary with regard to neutral genetic partitioning along ecological gradients. Here, we present the first detailed investigation of lake trout Salvelinus namaycush that considers variation as a cline rather than discriminatory among ecotypes...
October 19, 2016: BMC Evolutionary Biology
Anna L Calkins, Jennifer Yin, Jacenda L Rangel, Madeleine R Landry, Amelia A Fuller, Grace Y Stokes
The first report of a water-soluble peptoid adsorbed to silica monitored by second harmonic generation (SHG) at the liquid/solid interface is presented here. The molecular insights gained from these studies will inform the design and preparation of novel peptoid coatings. Simple 6- and 15-residue peptoids were dissolved in phosphate buffered saline and adsorbed to bare silica surfaces. Equilibrium binding constants and relative surface concentrations of adsorbed peptoids were determined from fits to the Langmuir model...
October 18, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Zhiming Zhu
Management of hypertension in diabetes is critical for reducing cardiovascular mortality and morbidity. Dietary approaches for controlling high blood pressure have historically focused on sodium. Thus, many guidelines recommend that patients with type 2 diabetes reduce high sodium intake. Nonetheless, the potential benefits of sodium reduction are debatable. The kidney has a crucial role in glucose filtration and reabsorption in addition to its regulation of fluid and electrolyte homeostasis. A key factor linking sodium uptake and glucose transport is the sodium-glucose cotransporter 2 (SGLT2) in renal proximal tubular cells...
September 2016: Journal of Hypertension
Alžbeta Hegedűsová, Ondrej Hegedűs, Tomáš Tóth, Alena Vollmannová, Alena Andrejiová, Miroslav Šlosár, Ivana Mezeyová, Tímea Pernyeszi
The adsorption of contaminants plays an important role in the process of their elimination from a polluted environment. This work describes the issue of loading environment with lead Pb(II) and the resulting negative impact it has on plants and living organisms. It also focuses on bentonite as a natural adsorbent and on the adsorption process of Pb(II) ions on the mixture of bentonite and bottom sediment from the water reservoir in Kolíňany (SR). The equilibrium and kinetic experimental data were evaluated using Langmuir isotherm kinetic pseudo-first and pseudo-second-order rate equations the intraparticle and surface diffusion models...
October 17, 2016: Bulletin of Environmental Contamination and Toxicology
Christopher Varga, Isaac Luria, Nikolaus Gravenstein
BACKGROUND: Air injection is carefully avoided during IV solution administration; however, ambient air is dissolved in all liquids used for intravenous (IV) therapy. A portion of this gas will come out of solution in the form of bubbles as the solution is warmed to body temperature in a fluid warming system and/or within the body. We sought to quantify the proportion of the gas theoretically dissolved in room temperature crystalloid and 4°C blood products that comes out of solution in the IV tubing on warming to 37°C...
October 3, 2016: Anesthesia and Analgesia
Indrajith D Nissanka, Poojitha D Yapa
The ability to calculate the oil droplet size distribution (DSD) and its dynamic behavior in the water column is important in oil spill modeling. Breaking waves disperse oil from a surface slick into the water column as droplets of varying sizes. Oil droplets undergo further breakup and coalescence in the water column due to the turbulence. Available models simulate oil DSD based on empirical/equilibrium equations. However, the oil DSD evolution due to subsequent droplet breakup and coalescence in the water column can be best represented by a dynamic population model...
October 10, 2016: Marine Pollution Bulletin
Musong Chen, Shiming Ding, Liping Zhang, Yangyang Li, Qin Sun, Chaosheng Zhang
Excessive phosphorus (P) input plays an important role on the release of heavy metals in sediments under the eutrophic environment. In this study, a microcosm experiment with 40-day incubation using homogenized sediments was performed to investigate this aspect at a millimeter resolution. Diffusive gradient in thin films (DGT) and dialysis (Peeper) techniques were employed to simultaneously measure labile and dissolved P, Pb, Cd, Zn, Co and Ni in sediments at a millimeter scale, respectively. The results showed that an increase of water P from 0...
October 12, 2016: Science of the Total Environment
James D Woodman
The Australian plague locust, Chortoicetes terminifera (Walker), is an important agricultural pest that oviposits into soil across vast semi-arid and arid regions. This study aimed to determine whether gravid female locusts can discriminate among substrates of increasing salinity (0, 4, 8, 12, 16, 20, 24, and 28 ppt NaCl) when attempting oviposition, and quantify the effects of saline substrate on direct developing egg viability, and subsequent hatchling nymph body weight and survival. Gravid female locusts increasingly excavated and withdrew prior to completing oviposition in substrates of increasing salinity, but similar numbers of completed egg pods were observed across treatments...
October 11, 2016: Journal of Insect Physiology
Qi Rao, Yongsheng Leng
The effect of layer charge on the intercalation of supercritical carbon dioxide (scCO2)-H2O mixture in Na-montmorillonite clay interlayers under T = 323 K and P = 90 bar geologic sequestration conditions has been further investigated. This effect includes the charge amount and its location (either within octahedral or tetrahedral layers due to isomorphic substitutions). Two clay models with different layer charges are used in this study. Simulation results show that the increase of charge amount shifts the monolayer-to-bilayer (1W-to-2W) hydration transition toward the lower relative humidity (RH), increasing water sorption at the expense of reducing the overall sorption amount of CO2 in the clay interlayer...
October 14, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Jia Feng, Shengli Shi, Liangyu Pei, Junping Lv, Qi Liu, Shulian Xie
Phenol components are major industry contaminants of aquatic environment. Among all practical methods for removing phenol substances from polluted water, activated carbon absorption is the most effective way. Here, we have produced low-cost activated carbon using Polygonum orientale Linn, a wide spreading species with large biomass. The phenol adsorption ability of this activated carbon was evaluated at different physico-chemical conditions. Average equilibrium time for adsorption was 120 min. The phenol adsorption ability of the P...
2016: PloS One
Janet M Macher, Mark J Mendell, Wenhao Chen, Kazukiyo Kumagai
Subjective indicators of building dampness consistently have been linked to health, but they are, at best, semi-quantitative, and objective and quantitative assessments of dampness are also needed to study dampness-related health effects. Investigators can readily and non-destructively measure the "moisture content" of building materials with hand-held moisture meters. However, moisture content does not indicate the amount of the water in a material that is available to microorganisms for growth, i.e., the "water activity...
October 14, 2016: Indoor Air
Tarek G Ammari, Marrwa Al-Atiyat, Eyad S Abu-Nameh, Ayoup Ghrair, Daasan Jaradat
Cadmium can enter water, soil and food chain in amounts harmful to human health by industrial wastes. The use of intact and NaOH-treated dried algal tissues (Hydrodictyon reticulatum); a major ecosystem bio-component, for Cd removal from aqueous solutions was characterized. Cadmium biosorption was found to be dependent on solution pH, bioadsorbent dose, the interaction between pH and dose, contact time, and initial Cd concentration. The experimental results indicated that the biosorption performance of alkaline-treated algal tissues was better than that of intact tissues...
October 14, 2016: International Journal of Phytoremediation
Miquel Montero, Javier Villarroel
In this paper we consider a particular version of the random walk with restarts: random reset events which suddenly bring the system to the starting value. We analyze its relevant statistical properties, like the transition probability, and show how an equilibrium state appears. Formulas for the first-passage time, high-water marks, and other extreme statistics are also derived; we consider counting problems naturally associated with the system. Finally we indicate feasible generalizations useful for interpreting different physical effects...
September 2016: Physical Review. E
Alpha A Lee
Recent molecular dynamics simulations show that thermal gradients can induce electric fields in water that are comparable in magnitude to electric fields seen in ionic thin films and biomembranes. This surprising non-equilibrium phenomenon of thermomolecular orientation is also observed more generally in simulations of polar and non-polar size-asymmetric dumbbell fluids. However, a microscopic theory linking thermomolecular orientation and polarization to molecular properties is yet unknown. Here, we formulate an analytically solvable microscopic model of size-asymmetric dumbbell molecules in a temperature gradient using a mean-field, local equilibrium approach...
October 14, 2016: Soft Matter
Xing-Quan Wang, Feng-Peng Wang, Wei Chen, Jun Huang, Kateryna Bazaka, Kostya Ken Ostrikov
Schistosoma japonicum is a widespread human and animal parasite that causes intestinal and hepatosplenic schistosomiasis linked to colon, liver and bladder cancers, and anemia. Estimated 230 million people are currently infected with Schistosoma spp, with 779 million people at risk of contracting the parasite. Infection occurs when a host comes into contact with cercariae, a planktonic larval stage of the parasite, and can be prevented by inactivating the larvae, commonly by chemical treatment. We investigated the use of physical non-equilibrium plasma generated at atmospheric pressure using custom-made dielectric barrier discharge reactor to kill S...
October 14, 2016: Scientific Reports
Lukas C Buelens, Vladimir V Galvita, Hilde Poelman, Christophe Detavernier, Guy B Marin
Efficient CO2 transformation from a waste product to carbon source for chemicals and fuels will require reaction conditions that effect its reduction. We develop a "super-dry" CH4 reforming reaction for enhanced CO production from CH4 and CO2 We used Ni/MgAl2O4 as a CH4 reforming catalyst, Fe2O3/MgAl2O4 as a solid oxygen carrier, and CaO/Al2O3 as a CO2 sorbent. The isothermal coupling of these three different processes resulted in higher CO production compared with conventional dry reforming by avoiding back reactions with water...
October 13, 2016: Science
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