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https://www.readbyqxmd.com/read/28637349/the-antibacterial-polyamide-6-zno-hierarchical-nanofibers-fabricated-by-atomic-layer-deposition-and-hydrothermal-growth
#1
Zhengduo Wang, Li Zhang, Zhongwei Liu, Lijun Sang, Lizhen Yang, Qiang Chen
In this paper, we report the combination of atomic layer deposition (ALD) with hydrothermal techniques to deposit ZnO on electrospun polyamide 6 (PA 6) nanofiber (NF) surface in the purpose of antibacterial application. The micro- and nanostructures of the hierarchical fibers are characterized by field emission scanning electron microscopy (FE-SEM), high-resolution transmission electron microscopy (HRTEM), and scanning transmission electron microscopy (STEM). We find that NFs can grow into "water lily"- and "caterpillar"-like shapes, which depend on the number of ALD cycles and the hydrothermal reaction period...
December 2017: Nanoscale Research Letters
https://www.readbyqxmd.com/read/28637278/functional-and-structural-analysis-of-at-specific-minor-groove-binders-that-disrupt-dna-protein-interactions-and-cause-disintegration-of-the-trypanosoma-brucei-kinetoplast
#2
Cinthia R Millan, Francisco J Acosta-Reyes, Laura Lagartera, Godwin U Ebiloma, Leandro Lemgruber, J Jonathan Nué Martínez, Núria Saperas, Christophe Dardonville, Harry P de Koning, J Lourdes Campos
Trypanosoma brucei, the causative agent of sleeping sickness (Human African Trypanosomiasis, HAT), contains a kinetoplast with the mitochondrial DNA (kDNA), comprising of >70% AT base pairs. This has prompted studies of drugs interacting with AT-rich DNA, such as the N-phenylbenzamide bis(2-aminoimidazoline) derivatives 1 [4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride] and 2 [N-(3-chloro-4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)-4-((4,5-dihydro-1H-imidazol-2-yl)amino)benzamide] as potential drugs for HAT...
June 16, 2017: Nucleic Acids Research
https://www.readbyqxmd.com/read/28637033/quantitative-swept-source-optical-coherence-tomography-of-early-enamel-erosion-in-vivo
#3
Rupert S Austin, Maisalamah Haji Taha, Frederic Festy, Richard Cook, Manoharan Andiappan, Juliana Gomez, Iain A Pretty, Rebecca Moazzez
Swept-source optical coherence tomography (SS-OCT) shows potential for the in vivo quantitative evaluation of micro-structural enamel surface phenomena occurring during early erosive demineralization. This randomized controlled single-blind cross-over clinical study aimed to evaluate the use of SS-OCT for detecting optical changes in the enamel of 30 healthy volunteers subjected to orange juice rinsing (erosive challenge) in comparison to mineral water rinsing (control), according to wiped and non-wiped enamel surface states...
June 22, 2017: Caries Research
https://www.readbyqxmd.com/read/28637023/cationic-liquid-crystalline-nanoparticles-for-the-delivery-of-synthetic-rnai-based-therapeutics
#4
Emanuela Gentile, Taro Oba, Jing Lin, Ruping Shao, Feng Meng, Xiaobo Cao, Heather Y Lin, Majidi Mourad, Apar Pataer, Veerabhadran Baladandayuthapani, Dong Cai, Jack A Roth, Lin Ji
RNA interference (RNAi)-based therapeutics have been used to silence the expression of targeted pathological genes. Small interfering RNA (siRNAs) and microRNA (miRNAs) inhibitor have performed this function. However, short half-life, poor cellular uptake, and nonspecific distribution of small RNAs call for the development of novel delivery systems to facilitate the use of RNAi. We developed a novel cationic liquid crystalline nanoparticle (CLCN) to efficiently deliver synthetic siRNAs and miRNAs. CLCNs were prepared by using high-speed homogenization and assembled with synthetic siRNA or miRNA molecules in nuclease-free water to create CLCN/siRNA or miRNA complexes...
June 9, 2017: Oncotarget
https://www.readbyqxmd.com/read/28636914/peptide-protein-binding-investigated-by-far-ir-spectroscopy-and-molecular-dynamics-simulations
#5
Yoann Cote, Yves Nominé, Juan Ramirez, Petra Hellwig, Roland H Stote
Molecular dynamics (MD) simulations and far-infrared (far-IR) spectroscopy were combined to study peptide binding by the second PDZ domain (PDZ1) of MAGI1, which has been identified as an important target for the Human Papilloma Virus. PDZ1 recognizes and binds to the C-terminal end of the E6 protein from high-risk Human Papilloma Virus. The far-IR spectra of two forms of the protein, an unbound APO form and a HOLO form (where the PDZ1 is bound to an 11-residue peptide derived from the C terminus of HPV16 E6), were obtained...
June 20, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28636825/a-new-mixed-all-atom-coarse-grained-model-application-to-melittin-aggregation-in-aqueous-solution
#6
Mee Y Shelley, Myvizhi Esai Selvan, Jun Zhao, Volodymyr Babin, Chenyi Liao, Jianing Li, John Clarence Shelley
We introduce a new mixed resolution, all-atom/coarse-grained approach (AACG) for modeling peptides in aqueous solution and apply it to characterizing the aggregation of melittin. All of the atoms in peptidic components are represented while a single site is used for each water molecule. With the full flexibility of the peptide retained, our AACG method achieves speedups by a factor of 3-4 for CPU time reduction and another factor of roughly 7 for diffusion. An Ewald treatment permits the inclusion of long-range electrostatic interactions...
June 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28636824/bicanonical-ab-initio-molecular-dynamics-for-open-systems
#7
Johannes Frenzel, Bernd Meyer, Dominik Marx
Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both, nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant...
June 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28636684/balanced-work-function-as-a-driver-for-facile-hydrogen-evolution-reaction-comprehension-and-experimental-assessment-of-interfacial-catalytic-descriptor
#8
Aleksandar R Zeradjanin, Ashokanand Vimalanandan, George Polymeros, Angel A Topalov, Karl J J Mayrhofer, Michael Rohwerder
A major step in the development of (electro)catalysis would be the possibility to estimate accurately the energetics of adsorption processes related to reaction intermediates. Computational chemistry (e.g. using DFT) developed significantly in that direction and allowed the fast prediction of (electro)catalytic activity trends and improved the general understanding of adsorption at electrochemical interfaces. However, building a reliable and comprehensive picture of electrocatalytic reactions undoubtedly requires experimental assessment of adsorption energies...
June 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28636594/surface-tension-prevails-over-solute-effect-in-organic-influenced-cloud-droplet-activation
#9
Jurgita Ovadnevaite, Andreas Zuend, Ari Laaksonen, Kevin J Sanchez, Greg Roberts, Darius Ceburnis, Stefano Decesari, Matteo Rinaldi, Natasha Hodas, Maria Cristina Facchini, John H Seinfeld, Colin O' Dowd
The spontaneous growth of cloud condensation nuclei (CCN) into cloud droplets under supersaturated water vapour conditions is described by classic Köhler theory. This spontaneous activation of CCN depends on the interplay between the Raoult effect, whereby activation potential increases with decreasing water activity or increasing solute concentration, and the Kelvin effect, whereby activation potential decreases with decreasing droplet size or increases with decreasing surface tension, which is sensitive to surfactants...
June 21, 2017: Nature
https://www.readbyqxmd.com/read/28636393/lithium-ion-coupled-electron-transfer-rates-in-superconcentrated-electrolytes-exploring-the-bottlenecks-for-fast-charge-transfer-rates-with-limn2o4-cathode-materials
#10
Victoria A Nikitina, Maxim V Zakharkin, Sergey Yu Vassiliev, Lada V Yashina, Evgeny V Antipov, Keith J Stevenson
The charge transfer kinetics of lithium ion intercalation into LixMn2O4 cathode materials was examined in dilute and concentrated aqueous and carbonate LiTFSI solutions using electrochemical methods. Distinctive trends in ion intercalation rates were observed between water-based and ethylene carbonate/diethyl carbonate solutions. The influence of the solution concentration on the rate of lithium ion transfer in aqueous media can be tentatively attributed to the process associated with Mn dissolution, while in carbonate solutions the rate is influenced by the formation of a concentration-dependent solid electrolyte interface (SEI)...
June 21, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28636363/distinct-protein-hydration-water-species-defined-by-spatially-resolved-spectra-of-intermolecular-vibrations
#11
Viren Sureshkumar Pattni, Tatiana Vasilevskaya, Walter Thiel, Matthias Heyden
In this molecular dynamics simulation study, we analyze intermolecular vibrations in the hydration shell of a solvated enyzme, the membrane type 1--matrix metalloproteinase, with high spatial resolution. Our approach allows us to characterize vibrational signatures of the local hydrogen bond network, the translational mobility of water molecules, as well as the molecular entropy, in specific local environments. Our study demonstrates the heterogeneity of water properties within the hydration shell of a complex biomolecule...
June 21, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28636349/water-dynamics-from-the-surface-to-the-interior-of-a-supramolecular-nanostructure
#12
Julia H Ortony, Baofu Qiao, Christina J Newcomb, Timothy J Keller, Liam C Palmer, Elad Deiss-Yehiely, Monica Olvera de la Cruz, Songi Han, Samuel I Stupp
Water within and surrounding the structure of a biological system adopts context-specific dynamics that mediate virtually all of the events involved in the inner workings of a cell. These events range from protein folding and molecular recognition to the formation of hierarchical structures. Water dynamics are mediated by the chemistry and geometry of interfaces where water and biomolecules meet. Here we investigate experimentally and computationally the translational dynamics of vicinal water molecules within the volume of a supramolecular peptide nanofiber measuring 6...
June 21, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28636330/water-in-ionic-liquid-lubricants-friend-and-foe
#13
Oscar Y Fajardo, Fernando Bresme, Alexei A Kornyshev, Michael Urbakh
To a greater or lesser extent, most room temperature ionic liquids (RTILs) absorb water from humid air. Penetration of water into the lubricating nanoscale film may affect its equilibrium structure and dynamic properties and thus influence the ability of RTILs as lubricants to reduce friction between solid surfaces. Here we investigate the impact of hydration on lubrication using non-equilibrium molecular dynamics simulations. Water adsorption changes both the ionic liquid molecules orientation and the slip conditions at the solid-liquid interfaces, resulting in a reduced resistance against squeezing-out of the lubricant by an external load...
June 21, 2017: ACS Nano
https://www.readbyqxmd.com/read/28636272/development-of-biotic-ligand-model-based-freshwater-aquatic-life-criteria-for-lead-following-us-environmental-protection-agency-guidelines
#14
David K DeForest, Robert C Santore, Adam C Ryan, Brian G Church, M Jasim Chowdhury, Kevin V Brix
The US Environmental Protection Agency's (USEPA's) current ambient water quality criteria (AWQC) for lead (Pb) in freshwater were developed in 1984. The criteria are adjusted for hardness, but more recent studies have demonstrated that other parameters, especially dissolved organic carbon (DOC) and pH, have a much stronger influence on Pb bioavailability. These recent studies have been used to support development of a biotic ligand model (BLM) for Pb in freshwater, such that acute and chronic Pb toxicity can be predicted over a wide range of water chemistry conditions...
June 21, 2017: Environmental Toxicology and Chemistry
https://www.readbyqxmd.com/read/28636199/widespread-occurrence-and-potential-for-biodegradation-of-bioactive-contaminants-in-congaree-national-park-usa
#15
Paul M Bradley, William A Battaglin, Jimmy M Clark, Frank Henning, Michelle L Hladik, Luke R Iwanowicz, Celeste A Journey, Jeffrey W Riley, Kristin M Romanok
Organic contaminants with designed molecular bioactivity, such as pesticides and pharmaceuticals, originate from human and agricultural sources, occur frequently in surface waters, and threaten the structure and function of aquatic and terrestrial ecosystems. Congaree National Park in South Carolina (USA) is a vulnerable park unit due to its location downstream of multiple urban and agricultural contaminant sources and its hydrologic setting, being composed almost entirely of floodplain and aquatic environments...
June 21, 2017: Environmental Toxicology and Chemistry
https://www.readbyqxmd.com/read/28636110/cumulative-toxicity-of-neonicotinoid-insecticide-mixtures-to-chironomus-dilutus-under-acute-exposure-scenarios
#16
Erin M Maloney, Christy A Morrissey, John V Headley, Kerry M Peru, Karsten Liber
Extensive agricultural use of neonicotinoid insecticide products has resulted in the presence of neonicotinoid mixtures in surface waters worldwide. Although many aquatic insect species are known to be sensitive to neonicotinoids, the impact of neonicotinoid mixtures is poorly understood. In the present study, the cumulative toxicity of binary and ternary mixtures of select neonicotinoids (imidacloprid, clothianidin, and thiamethoxam) was characterized under acute (96-h) exposure scenarios using the larval midge Chironomus dilutus as a representative aquatic insect species...
June 21, 2017: Environmental Toxicology and Chemistry
https://www.readbyqxmd.com/read/28635641/the-fate-of-pollutants-in-porous-asphalt-pavements-laboratory-experiments-to-investigate-their-potential-to-impact-environmental-health
#17
Susanne M Charlesworth, Jamie Beddow, Ernest O Nnadi
Pervious Paving Systems (PPS) are part of a sustainable approach to drainage in which excess surface water is encouraged to infiltrate through their structure, during which potentially toxic elements, such as metals and hydrocarbons are treated by biodegradation and physical entrapment and storage. However, it is not known where in the PPS structure these contaminants accumulate, which has implications for environmental health, particularly during maintenance, as well as consequences for the recycling of material from the PPS at the end-of-life...
June 21, 2017: International Journal of Environmental Research and Public Health
https://www.readbyqxmd.com/read/28635295/coarse-grained-models-of-aqueous-and-pure-liquid-alkanes
#18
Gaurav Gyawali, Samuel Sternfield, Revati Kumar, Steven W Rick
A model for linear alkanes is presented in which interaction sites are only on the carbon atoms and the range of the potential is reduced using the Stillinger-Weber potential. The model is optimized for aqueous and liquid alkane properties and can match thermodynamic and structural properties, including solvation free energies, liquid densities, and liquid/vapor and liquid/water surface tensions for alkanes over a range of lengths.The results for long alkanes indicates that such models can be useful as accurate, yet efficient, coarse-grained potentials for macromolecules in water and other environments...
June 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28635281/reactions-of-criegee-intermediates-with-alcohols-at-air-aqueous-interfaces
#19
Shinichi Enami, Agustin J Colussi
The fate of Criegee intermediates (CIs) from the gas-phase ozonolysis of unsaturated organic compounds in the troposphere is largely controlled by their reactions with water vapor. We recently found that against all expectations carboxylic acids compete at millimolar concentrations with water for CIs at the air-liquid interface of aqueous organic media. This outcome is consistent with both the low water concentration in the outermost interfacial layers and the enrichment of the competing acids therein. Here we show, via on-line electrospray mass spectrometric detection, that CIs generated in situ in the fast ozonolysis of sesquiterpenes (C15H24) on the surface of water:acetonitrile microjets react with n ≥ 4 linear alcohols CnH2n+1OH to produce high molecular weight Cn+15 ethers in one-step...
June 21, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28635272/efficient-flame-retardant-and-smoke-suppression-properties-of-mg-al-layered-double-hydroxide-nanostructures-on-wood-substrate
#20
Bingtuo Guo, Yongzhuang Liu, Qi Zhang, Fengqiang Wang, Qingwen Wang, Yixing Liu, Jian Li, Haipeng Yu
Improving the flame retardancy of wood is an imperative, yet highly challenging step in the application of wood in densely populated spaces. In this study, Mg-Al layered double hydroxide (LDH) coating was successfully fabricated on a wood substrate to confer flame-retardant and smoke-suppression properties. The chemical compositions and bonding states characterized by energy-dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy confirmed the coating constituents of Mg-Al LDH. The coating evenly covered the sample wood surfaces and provided both mechanical enhancement and flame-retardancy effects...
June 21, 2017: ACS Applied Materials & Interfaces
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