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J Pediatr Pharmacol Ther 2020 ;25(4):332-335

Sleep disturbance is a crucial issue in pediatric palliative care, with a dramatic impact on the quality of life of children and families. Dexmedetomidine (DEX) is a selective α-2 agonist, with anxiolytic, hypnotic, and analgesic properties, that could play a role in the management of refractory sleep disturbances. We describe the use of intranasal DEX as a sleep inductor in a 10-year-old female with dystrophic epidermolysis bullosa and a severe sleep disorder. Read More

Zhonghua Shao Shang Za Zhi 2020 May;36(5):399-401

Department of Burns, Wound Repair Surgery, People' s Hospital of Xinjiang Uygur Autonomous Region, Urumqi 830001, China.

December 22, 2018, a pair of female baby twins aged 2 years with severe burns at the same time were transferred from the primary hospital to the People's Hospital of Xinjiang Uygur Autonomous Region on day 17 post burn. Physical examination on admission showed that both of them had severe burns on head, face, left upper limb, foot, etc. The blood preparations were difficult for them due to their rare blood types, with the elder sister of type B blood combined with Rh D mutant and the younger sister of type B combined with Rh negative blood. Read More

Adv Mater 2020 May 20:e1903855. Epub 2020 May 20.

Singapore Centre for 3D Printing, School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore, 639798, Singapore.

Boosted by the success of high-entropy alloys (HEAs) manufactured by conventional processes in various applications, the development of HEAs for 3D printing has been advancing rapidly in recent years. 3D printing of HEAs gives rise to a great potential for manufacturing geometrically complex HEA products with desirable performances, thereby inspiring their increased appearance in industrial applications. Herein, a comprehensive review of the recent achievements of 3D printing of HEAs is provided, in the aspects of their powder development, printing processes, microstructures, properties, and potential applications. Read More

Environ Sci Pollut Res Int 2020 May 15. Epub 2020 May 15.

Department of Mechanical Engineering, Sathyabama Institute of Science and Technology, Chennai, India.

This work analyses the performance and emission characteristics of biofuelled compression ignition (C.I) engine with the implementation of an antioxidant. Using the transesterification process with sodium hydroxide as a catalyst, the beef tallow methyl ester (BTME) was obtained from the beef tallow oil. Read More

J Hazard Mater 2020 Apr 23;397:122734. Epub 2020 Apr 23.

College of Safety and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China; State Key Laboratory of Mining Disaster Prevention and Control Co-founded by Shandong Province and the Ministry of Science and Technology, Shandong University of Science and Technology, Qingdao 266590, China.

The incomplete and uneven dust removal of a pulse filter greatly reduces the dust removal efficiency, which affects the efficiency, service life, and running resistance of dust removers. Therefore, due to improve the pulse cleaning effect, an agglomerant developed by free radical polymerization was added during dust removal. The optimal process conditions were determined by measuring the viscosity, surface tension, and atomization effect of the agglomerant solution. Read More

Braz J Infect Dis 2020 May 6. Epub 2020 May 6.

Changxing County Hospital, of Traditional Chinese Medicine, Department of Respiratory Medicine, Huzhou, Zhejiang Province, China. Electronic address:

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) emerged in Wuhan, China and has spread rapidly worldwide. We present a mild SARS-CoV-2 infection in a baby with non-productive cough and normal chest computed tomography, in whom only anal swabs tested positive by real-time PCR testing for SARS-CoV-2. She was given atomization inhalation therapy with recombinant human interferon alfa-1b for 10 days. Read More

Zhonghua Wei Zhong Bing Ji Jiu Yi Xue 2020 Mar;32(3):376-377

Department of Emergency, the First Hospital of Jiaxing, Jiaxing 314001, Zhejiang, China. Corresponding author: Xu Jun, Email:

Airway humidification is an important treatment for tracheotomy patients. At present, the commonly used methods of humidification are atomization inhalation, intra-tracheal drip, etc., but most of them have the disadvantages of interrupted humidification, inadequate humidification, repeated exposure of airway, increased nursing workload, etc. Read More

J Chem Phys 2020 May;152(17):174104

Laboratoire de Chimie Théorique (UMR 7616), Sorbonne Université, CNRS, Paris, France.

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Read More

J Chem Phys 2020 May;152(17):174112

Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA.

The Perdew-Zunger (PZ) method provides a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides significant improvements for the properties such as barrier heights or dissociation energies but results in over-correcting the properties well described by SI-uncorrected semi-local functional. One cure to rectify the over-correcting tendency is to scale down the magnitude of SI-correction of each orbital in the many-electron region. Read More

Curr Drug Deliv 2020 May 7. Epub 2020 May 7.

Department of Pharmaceutics, B.K. Mody Government Pharmacy College, Rajkot, Gujarat. India.

Background: Developing a new excipient and obtaining its market approval is an expensive, timeconsuming and complex process. Compared to that the co-processing of already approved excipients has emerged as a more attractive option for bringing better characteristic excipients to the market. The application of Design of Experiments (DoE) approach for developing co-processed excipient can make the entire process cost-effective and rapid. Read More

Nanomaterials (Basel) 2020 May 4;10(5). Epub 2020 May 4.

Department of Materials Physics, Faculty of Chemistry, University of the Basque Country, P. de Manuel Lardizabal 3, 20018 San Sebastián, Spain.

We present the evolution of magnetic anisotropy obtained from the magnetization curve of (FeSiBP)NbCu amorphous and nanocrystalline alloy produced by a gas atomization process. The material obtained by this process is a powder exhibiting amorphous character in the as-atomized state. Heat treatment at 480 °C provokes structural relaxation, while annealing the powder at 530 °C for 30 and 60 min develops a fine nanocrystalline structure. Read More

Med Sci Monit Basic Res 2020 May 4;26:e922414. Epub 2020 May 4.

Department of Biomedical Sciences, School of Pharmacy, Lebanese International University, Mazraa, Lebanon.

BACKGROUND Aluminum (Al) is a ubiquitous, toxic metal to which infants and young toddlers are highly vulnerable. High Al exposure has been associated with various human pathologies. The aim of the present biomonitoring (BM) study was to provide a background for the levels of urinary aluminum (Al) in children ages 7 months to 4 years living in Beirut. Read More

J Phys Chem A 2020 May 4;124(19):3896-3903. Epub 2020 May 4.

King Abdullah University of Science and Technology (KAUST), Clean Combustion Research Center, Physical Sciences and Engineering Division, Thuwal 23955-6900, Saudi Arabia.

Significant evidence has shown that soot can be formed from polycyclic aromatic hydrocarbon (PAH) in combustion environments, but the transition of high molecular PAH from the gas phase to soot in a liquid or solid state remains unclear. In this study, the relationships between the boiling points of various planar PAHs and their thermodynamic properties are systematically investigated, to find a satisfactory marker for the phase transition event. Temperature-dependent thermodynamic properties, including entropy, specific heat capacity, enthalpy, and Gibbs free energy, are simultaneously calculated for PAHs, using density functional theory and three composite compound methods. Read More

J Phys Chem A 2020 May 11;124(20):4053-4061. Epub 2020 May 11.

Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.

The accuracy of some density functional (DF) models widely used in material science depends on empirical or free parameters that are commonly tuned using reference physical properties. Grid-search methods are the standard numerical approximations used to find the optimal values of the free parameters, making the computational complexity to scale with the number of points in the grid. In this report, we illustrate that Bayesian optimization (BO), a sample-efficient machine learning algorithm, can calibrate different density functional models, e. Read More

J Chem Theory Comput 2020 May 27;16(5):3073-3083. Epub 2020 Apr 27.

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

The first density functional tight-binding (DFTB) parameters for uranium, oxygen, and hydrogen chemistry are reported, which enable quantum molecular dynamics simulations that will be instrumental in understanding actinide speciation, reaction mechanisms, and kinetics. These parameters were fitted to atomization energies and forces obtained from density functional theory with a training set of small molecules that includes various oxidation states. The energetic results with these DFTB parameters for various reactions of hydration, hydrolysis, dimerization, and isomerization demonstrate that the DFTB method can qualitatively capture the correct chemistry with a small systematic deviation from the density functional theory reference values. Read More

Ultrasonics 2020 Apr 14;106:106160. Epub 2020 Apr 14.

Leibniz Institute for Solid State and Materials Research Dresden, SAWLab Saxony, Helmholtzstr. 20, 01069 Dresden, Germany.

Using surface acoustic waves (SAW) for the agitation and manipulation of fluids and immersed particles or cells in lab-on-a-chip systems has been state of the art for several years. Basic tasks comprise fluid mixing, atomization of liquids as well as sorting and separation (or trapping) of particles and cells, e.g. Read More

Chimia (Aarau) 2020 Apr;74(4):232-236

Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland;, Email:

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density functional theory, the electron density is a particularly compelling target for non-linear regression. Nevertheless, the scalability and the transferability of the existing machine-learning models of ρ(r) are limited by its complex rotational symmetries. Read More

Zhonghua Lao Dong Wei Sheng Zhi Ye Bing Za Zhi 2020 Mar;38(3):219-221

Foshan Occupational Disease Prevention Institute, Foshan 528000, China.

To instruct a method of determining thallium in the urine by graphite furnace atomic absorption spectrometry(GF-AAS) with colloidal palladium as the matrix modifier. Urine samples were first diluted and then determined by GF-AAS with colloidal palladium while using thermal sample injection. The optimum volume of colloidal palladium was 6 μl and the best ashing temperature was 600-800 ℃ while the atomization temperature was 1700-1900 ℃ . Read More

Ultrason Sonochem 2020 Apr 10;67:105128. Epub 2020 Apr 10.

University Institute of Chemical Technology, KBC North Maharashtra University, Jalgaon, Maharashtra 425001, India. Electronic address:

Recovery of lactose from the whey using sonocrystallization was studied experimentally. The effect of sonication medium and irradiation power levels was evaluated using three different ultrasonic equipments. Effects of various parameters such as sonication time, pH of the medium, antisolvent (acetone and acetone-ethanol mixture) and concentration of lactose were determined. Read More

Materials (Basel) 2020 Apr 8;13(7). Epub 2020 Apr 8.

University of Chemistry and Technology, Prague, Department of Metals and Corrosion Engineering, Technická 5, 166 28 Prague 6, Czech Republic.

Powder metallurgy is a group of advanced processes for the synthesis, processing, and shaping of various kinds of materials. Initially inspired by ceramics processing, the methodology comprising of the production of a powder and its transformation to a compact solid product has attracted great attention since the end of World War II. At present, there are many technologies for powder production (e. Read More

QJM 2020 Apr 10. Epub 2020 Apr 10.

Department of Basic Research, Talengen Institute of Life Sciences, Shenzhen, P.R.China.

Background: Lungs from patients with coronavirus disease 2019 (COVID-19) have shown typical signs of acute respiratory distress syndrome (ARDS), formation of hyaline membrane mainly composed of fibrin, and 'ground-glass' opacity. Previously, we showed plasminogen itself is a key regulator in fibrin degradation, wound healing and infection.

Aim: We aimed to investigate whether plasminogen can improve lung lesions and hypoxemia of COVID-19. Read More

J Sci Food Agric 2020 Apr 5. Epub 2020 Apr 5.

Department of Agro-Food Technology, Research Group "Food Quality and Safety", Universidad Miguel Hernández de Elche, Escuela Politécnica Superior de Orihuela, Alicante, Spain.

Background: The combination of the nutritional profile of almond milk with the benefits of probiotic bacteria is an interesting development to meet the demand for sustainable and health-promoting food. Almond milk inoculated with probiotic Lactobacillus plantarum (ATCC8014) was spray dried and the almond, its milk, and powders were characterized physicochemically. Samples were characterized in terms of bacterial survival before and after atomization. Read More

Food Res Int 2020 May 23;131:109009. Epub 2020 Jan 23.

Department of Food Technology, Faculty of Food Engineering, University of Campinas, UNICAMP, 13083-862 Campinas, São Paulo, Brazil.

The objective of this work was to produce solid lipid microparticles using fully hydrogenated anhydrous milk fat (FHAMF) and to evaluate their physical stability during 90 days of storage at different temperatures. To obtain the lipid microparticles, the FHAMF was sprayed in a double fluid atomizer at 1 bar pressure, in a chilled chamber (2 °C). After atomization, the microparticles were divided into three batches and stored for 90 days at three different temperatures (5, 15 and 25 °C). Read More

Ultrason Sonochem 2020 Jul 23;65:105069. Epub 2020 Mar 23.

Department of Chemical Engineering, Kagoshima University, 1-21-40 Korimoto, Kagoshima 890-0065, Japan.

J Mol Model 2020 Mar 24;26(4):83. Epub 2020 Mar 24.

Department of Chemistry, DDU Gorakhpur University, Gorakhpur, 273 009, India.

Nitrogen-rich heterocycles and their nitro derivatives are one of the important classes of energetic materials. In the present study, the computational methods have been applied to determine the thermodynamic and detonation properties of nitro derivatives of BN indole molecule. Structure optimization and electronic energy of the designed molecules are determined using the density functional theory. Read More

Mater Sci Eng C Mater Biol Appl 2020 May 13;110:110666. Epub 2020 Jan 13.

Medical Clinic II, Department of Internal Medicine, Justus-Liebig-Universität, Giessen, Germany. Electronic address:

There is a significant industrial demand for minimizing the size of droplets for various technical applications. Herein, conformal polymer coatings were used to decrease the orifice dimensions of aperture plates to almost any desired dimension. The generated droplet size revealed a relevant impact on the final dried particle size in a spray-drying process. Read More

Int J Biol Macromol 2020 Jul 16;154:390-412. Epub 2020 Mar 16.

Department of Biochemistry, 242 Christopher S. Bond Life Sciences Center, 1201 Rollins, Street, Columbia, MO 65211, USA.

Wide sustainability and reusability of biomacromolecules such as carbohydrates and proteins-based biopolymers pave the way for providing maximal importance in the field of generating biopolymeric nanoparticles. As compared to synthetic nanomaterials, carbohydrate and protein based biopolymeric nanomaterials offer unique advantages that include antibacterial, biocompatible, immunogenicity, and biodegradable properties. Additionally, they have the significant property of more size distribution. Read More

Phys Rev E 2020 Feb;101(2-1):023102

Institute of Fluid Mechanics and Aerodynamics, Technische Universität Darmstadt, Darmstadt 64283, Germany.

The interaction of drops and electric fields occurs in many applications like electrowetting, electrospinning, atomization, but also causes unwanted effects like the aging of high-voltage composite insulators. Water drops are influenced by electric fields due to the polar properties of the water molecules. The behavior of the drops depends on several parameters like the orientation and strength of the electric field, drop volume, and frequency of the applied field. Read More

Sci Rep 2020 Mar 10;10(1):4405. Epub 2020 Mar 10.

Department of Mechanical and Aerospace Engineering, University of Central Florida, 4000 Central Florida Blvd, Orlando, Florida, 32816, USA.

Multiple modes of atomization in electrosprays are affected by viscosity, surface tension and electrical conductivity of the semiconductor nanosuspensions. While the effect of gravity is dominant in the dripping mode, the electric field degenerates the electrospray mechanism into a microdripping mode that can potentially allow the deposition of semiconductor nanodots on a substrate. Drop size and frequency of droplet formation are obtained as functions of non-dimensional parameters, which agree well with experimental data. Read More

Front Bioeng Biotechnol 2020 21;8:110. Epub 2020 Feb 21.

Stem Cell and Tissue Engineering Lab, Institute of Health Service and Transfusion Medicine, Beijing, China.

Severe skin wounds are often associated with large areas of damaged tissue, resulting in substantial loss of fluids containing electrolytes and proteins. The net result is a vulnerability clinically to skin infections. Therapies aiming to close these large openings are effective in reducing the complications of severe skin wounds. Read More

Pharm Dev Technol 2020 Jul 15;25(6):720-728. Epub 2020 Mar 15.

Innovation Research Institute of Traditional Chinese Medicine, Shanghai University of Traditional Chinese Medicine, Shanghai, PR China.

The objective of this study was to predict the droplet size and the spraying angle during the process of binder atomization in pharmaceutical fluidized bed granulation using an empirical model. The effects of the binder viscosity, the atomization pressure, and the spray rate on the droplet size and the spraying angle were investigated using a response surface central composite design and analysis of variance. Prediction models for droplet size and spraying angle were then established using stepwise regression analysis and were validated by comparing the measured and predicted values. Read More

J Nanosci Nanotechnol 2020 Aug;20(8):5162-5174

Department of Materials and Optoelectronic Science, Center of Crystal Research, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan.

This study aimed to develop emulsification assisted with ultrasonic atomization (EUA) to make embolic biodegradable poly(caprolactone) (PCL) spherical-microcarriers with uniform particle size for mass production which was used to cure hepatocellular carcinoma, because this kind of embolic drugs is expensive at the current market due to their complex manufacturing process. The embolic spherical-microcarriers with sustained-releasing therapeutic agents can shrink an unresectable tumor into a respectable size. Through high frequency vibrating surface on the ultrasonic atomizer nozzle, the thin liquid film for PCL oil-phase solution was broken into the uniform PCL microdroplets (particle sizes are from 20 to 55 m) with less medicine loss. Read More

J Chem Phys 2020 Feb;152(7):074302

Department of Physics, Lund University, P.O. Box 118, S-22100 Lund, Sweden.

In this paper, we examine decay and fragmentation of core-excited and core-ionized water molecules combining quantum chemical calculations and electron-energy-resolved electron-ion coincidence spectroscopy. The experimental technique allows us to connect electronic decay from core-excited states, electronic transitions between ionic states, and dissociation of the molecular ion. To this end, we calculate the minimum energy dissociation path of the core-excited molecule and the potential energy surfaces of the molecular ion. Read More

Zhonghua Yu Fang Yi Xue Za Zhi 2020 Feb;54(2):198-202

School of Public Health, Qingdao University, Qingdao 266021, China.

To explore the lung damage caused by repeated inhalation of polyhexamethyleneguanidine (PHMG) disinfectant aerosol and the corresponding toxicological characteristics. Thirty four-week-old mice of C57BL/6N strain were randomly divided into three groups, the control group, low-dose group, and high-dose group. Each group had 5 male mice and 5 female mice. Read More

Zhonghua Yu Fang Yi Xue Za Zhi 2020 Feb;54(2):121-123

Key Laboratory of the Public Health Safety, Ministry of Education/Department of Environmental Health, School of Public Health, Fudan University, Shanghai 200032, China.

This article summarized the use of guanidine disinfectants in China and the use of guanidine cationic disinfectants, polyhexamethylene guanidine (PHMG), in South Korea, which had caused severe lung damage events such as pulmonary fibrosis. The authors reviewed the studies that Chinese scientists employed ultrasonic atomization technology to simulate the actual scenario of human exposure to PHMG and proved the findings that PHMG could cause pulmonary fibrosis. These results could highlight the necessity of full attention to lung damage caused by guanidine disinfectants and its mechanism, so as to provide the important scientific basis for the protection of public health safety and the formulation of corresponding policies. Read More

ACS Appl Mater Interfaces 2020 Mar 6;12(11):12478-12488. Epub 2020 Mar 6.

UCL School of Pharmacy, University College London, 29-39 Brunswick Square, London WC1N 1AX, U.K.

Transdermal delivery of biological therapeutics is emerging as a potent alternative to intravenous or subcutaneous injections. The latter possess major challenges including patient discomfort, the necessity for trained personnel, specialized sharps disposal, and risk of infection. The microneedle (MN) technology circumvents many of the abovementioned challenges, delivering biological materials directly into the skin and allowing sustained release of the active ingredient both in animal models and in humans. Read More

J Perinatol 2020 Jun 13;40(6):881-887. Epub 2020 Feb 13.

Surya Hospital, Mumbai, Maharashtra, India.

Objective: To study the efficacy of intranasal fentanyl as an adjunct for pain management during screening for retinopathy of prematurity (ROP) in preterm infants.

Study Design: In this single center, double blinded, randomized controlled trial, preterm neonates between 30 and 34 weeks postmenstrual age received either intranasal fentanyl (2 mcg/kg) or intranasal normal saline through a mucosal atomization device 5 min prior to the first ROP-screening examination. Both the groups received standard pain relief strategies (oral sucrose, 0. Read More

J Chem Inf Model 2020 Apr 16;60(4):1928-1935. Epub 2020 Mar 16.

Department of Chemistry, University of South Dakota, 57069 Vermillion, South Dakota, United States.

The use of machine learning in chemistry is on the rise for the prediction of chemical properties. The input feature representation or descriptor in these applications is an important factor that affects the accuracy as well as the extent of the explored chemical space. Here, we present the periodic table tensor descriptor that combines features from Behler-Parrinello's symmetry functions and a periodic table representation. Read More

J Comput Chem 2020 May 11;41(12):1200-1208. Epub 2020 Feb 11.

Department of Chemical & Environmental Engineering, Materials Science & Engineering Program, University of California-Riverside, Riverside, California.

We present a new assessment of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) approach with an emphasis on its performance for predicting energies as a function of fractional occupation numbers (FONs) for various multielectron systems. Our approach is implemented in the massively parallelized NWChem quantum chemistry software package and has been benchmarked on the prediction of total energies, atomization energies, and ionization potentials of small molecules and relatively large aromatic systems. Within our study, we also derive an alternate expression for the FLO-SIC energy gradient expressed in terms of gradients of the Fermi-orbital eigenvalues and revisit how the FLO-SIC methodology can be seen as a constrained unitary transformation of the canonical Kohn-Sham orbitals. Read More

Anal Chim Acta 2020 Mar 17;1102:36-45. Epub 2019 Dec 17.

Department of Zoology, Fisheries, Hydrobiology and Apiculture, Mendel University in Brno, Zemedelska 1, CZ-613 00, Brno, Czech Republic.

An ion-exchange resin Lewatit FO 36 was used for the preparation of a new resin gel for the diffusive gradient in thin films technique (DGT). The DGT method was optimized for the accumulation of four bioavailable arsenic species (As, As, monomethylarsonic acid, dimethylarsinic acid) in the aquatic environment. The total sorption capacity of Lewatit FO 36 resin gel was 535 μg As disc. Read More

J Chem Phys 2020 Feb;152(5):054109

Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy.

We have performed a systematic and broad study of the performance of the ab initio OEP2-sc functional for spin-polarized systems, including the computation of ionization potentials and atomization and reaction energies of closed- and open-shell molecules. The results have revealed that, in line with other second-order methods, OEP2-sc can provide accurate results, being competitive to the orbital-optimized MP2 method. Moreover, the analysis of total and relative energies has shown that, unlike the case of double-hybrid functionals, this relatively good performance is not based on an error cancellation effect. Read More

Micromachines (Basel) 2020 Feb 5;11(2). Epub 2020 Feb 5.

School of Mechanical Engineering, Shandong University of Technology, Zibo 255000, China.

There are high cutting temperatures, large tool wear, and poor tool life in conventional machining, owing to the superior strength and low thermal conductivity of titanium alloy. In this work, ultrasonic atomization assisted turning (UAAT) of Ti6Al4V was performed with a mixed water-soluble oil-based cutting fluid, dispersed into tiny droplets by the high frequency vibration of a piezoelectric crystal. Different cutting speeds and two machining environments, dry and ultrasonic atomization assisted machining, were considered in the investigation of tool life, tool wear morphology, surface roughness, and chip morphology. Read More

J Phys Chem A 2020 Mar 20;124(9):1775-1786. Epub 2020 Feb 20.

Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

The geometries of the group 11 coinage metals ( = 2-20) were optimized to determine the lowest energy isomers for each cluster size, singlets for even numbers and doublets for odd numbers. For copper and silver, 2-D (planar) geometries were favored up to = 6. For gold, 2D (planar) geometries were favored up to = 13. Read More

Sci Rep 2020 Feb 3;10(1):1701. Epub 2020 Feb 3.

Beijing University of Chinese Medicine, ChaoYang District, Beijing, 100029, China.

Intestinal flora plays an important role in inflammatory response to systemic or local organs of its host. High calorie diet has been shown to aggravate the condition of pneumonia and delay recovery, especially in children. However, the underlying mechanisms remain unclear. Read More

J Phys Chem A 2020 Mar 19;124(9):1829-1840. Epub 2020 Feb 19.

Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336, United States.

The heats of formation of the carbonate, bicarbonate, and bicarbonate/hydroxide metal complexes, including hydrates of Mg, Ca, Fe, and Cd, and the oxides, dichlorides, and dihydroxides are predicted from atomization energies using correlated molecular orbital theory at the CCSD(T) level extrapolated to the complete basis set limit following the Feller-Peterson-Dixon (FPD) approach. Using the calculated gas phase values and the available experimental solid-state values, we predicted the cohesive energies of selective minerals. The gas phase decomposition energies of MO, CO, and HO follow the order Mg ≈ Ca > Cd ≈ Fe and correlate with the hardness of the metal +2 ions. Read More

Sci Rep 2020 Jan 29;10(1):1427. Epub 2020 Jan 29.

School of Automobile, Chang'an University, Xi'an, 710064, China.

2,5-Dimethylfuran (DMF) is a type of attractive sustainable green energy for diesel engines that is designed to reduce soot emission. This study investigated the effect of fuel properties on the macroscopic and microscopic spray characteristics of four test blends under injection pressures of 90, 120 and 150 MPa and ambient pressure of 5 MPa in a common diesel rail injection system. The macroscopic results indicate that with higher density, lower viscosity and lower latent heating of DMF20, the spray tip penetration and spray area are increased and the average spray angle is slightly increased. Read More

J Comput Chem 2020 Apr 23;41(10):1012-1017. Epub 2020 Jan 23.

Centro de Química Inorgánica, CONICET, La Plata - UNLP, Argentina.

The use of two low-cost methods for the prediction of the inner-shells contribution to the correlation energy is analyzed. The Spin-Component-Scaled second-order Møller-Plesset perturbation theory (SCS-MP2) was reparameterized for the prediction of such contributions. The best results are found when only the same spin term is considered (SSS-MP2). Read More

J Phys Chem A 2020 Feb 3;124(6):1076-1086. Epub 2020 Feb 3.

Department of Physical and Quantum Chemistry Wrocław University of Science and Technology Wyb. Wyspiańskiego 27 , Wrocław , 50-370 , Poland.

The concept of a connectivity matrix, essential for the reaction fragility (RF) spectra technique for monitoring electron density evolution in a chemical reaction, has been supported with a novel formulation for the diagonal matrix elements; their direct link to the electron density function ρ() has been demonstrated. By combining the concept with the atomization energy of a system, the separation of the potential energy into atomic and/or bond contributions has been achieved. The energy derivative diagrams for atoms and bonds that are variable along a reaction path provide new insight into the reaction mechanism. Read More

Rocz Panstw Zakl Hig 2019 ;70(4):401-406

National Institute of Public Health - National Institute of Hygiene, Department of Food Safety, 00-791 Warsaw, Chocimska 24, Poland

Background: According to the European Food Safety Authority (EFSA), vegetable and vegetable products can significantly contribute to dietary nickel intake. Consumption of vegetable across European Union can vary significantly and depends on consumption habits in individual Member States. Toxicity of Ni is dependent on the chemical form, the route of exposure and solubility of nickel compounds. Read More