Steps Of Weight Loss Research Articles

The Correlation Between Body Mass Index and Health-Related Quality of Life: Data from Two Weight Loss Intervention Studies.

The correlation between body mass index (BMI) and utility in participants with obesity was assessed using health-related quality-of-life data collected in two weight loss intervention studies, SCALE and STEP 1. Short Form Health Survey 36-Item (SF-36) scores from SCALE and STEP 1 were mapped to EuroQoL-5 dimensions-3 levels (EQ-5D-3L) using an established algorithm to derive utilities for the UK. SF-36 scores from STEP 1 were converted into Short Form 6dimension (SF-6D) utilities for Portugal using the tool developed by the University of Sheffield. The correlation between baseline BMI and utility was assessed by multiple linear regression analyses, controlling for demographic and clinical parameters. A higher baseline BMI correlated with lower EQ-5D-3L and SF-6D utilities, although the trend was non-significant. Assuming linearity between BMI ranges 30-40kg/m2, an additional unit of BMI correlated with 0.0041 and 0.0031 lower EQ-5D-3L scores in SCALE and 0.0039 and 0.0047 lower EQ-5D-3L and 0.0027 and 0.0020 lower SF-6D scores in STEP 1 for men and women, respectively. In individuals with comparable demographic characteristics and weight-related comorbidities, a 1 unit change in BMI leads to a difference of up to 0.005 in utility indices. ClinicalTrials.gov identifiers: SCALE (NCT01272219) and STEP 1 (NCT03548935).

Phase diagram study of Na2O–ThO2–P2O5 system and investigation of thermo physical properties of quaternary compounds

The subsolidus phase relations in Na2O–ThO2–P2O5 pseudo ternary system were determined at 1223 K. Synthesis of all the phases, used for drawing phase diagram, was carried out by solid state route. Formation of ternary and quaternary compounds in Na2O–ThO2, Na2O–P2O5, ThO2–P2O5 and Na2O–ThO2–P2O5 systems was confirmed at 1223 K. With the help of these compounds and phase analysis of number of synthetic mixtures, prepared by reacting different mol fractions of Na2O, ThO2 and P2O5 at 1223 K, phase diagram was drawn and phase boundaries were established. No ternary compound was identified in Na2O–ThO2 system. Formation of three quaternary phosphates, Na2Th(PO4)2, NaTh2(PO4)3 and Na5Th(PO4)3 was confirmed at 1223 K. XRD pattern of monoclinic Na5Th(PO4)3, synthesized for the first time and found iso structural with Na5Th(AsO4)3 and its lattice parameters were obtained by Le Bail method. Thermogravimetric studies of quaternary phosphates were carried out in air to investigate their thermal stability. All the three compounds decompose to ThO2 at 1673 K. Two step weight loss in TG curve of Na2Th(PO4)2 confirmed its decomposition to ThO2 via NaTh2(PO4)3 as an intermediate. To calculate thermal expansion coefficients, high temperature XRD (HT-XRD) data of Na2Th(PO4)2, NaTh2(PO4)3 and Na5Th(PO4)3 was collected in air between the temperature range of 298–1173 K. All these compounds exhibit positive thermal expansion with the average volume expansion coefficient values ranging between 30 and 60 × 10−6 K−1. Heat capacities of these compounds were measured in the temperature range of 308–873 K using Differential Scanning Calorimetry (DSC) technique.

Investigation of synergetic, kinetics, thermodynamics, and batch studies of polypropylene-bakelite co-pyrolysis

This study explores the co-pyrolysis recycling of the Polypropylene-Bakelite blend to improve the kinetics, thermodynamics, and conversion of thermal degradation of bakelite into useful products. The thermogravimetry analysis of the blend was conducted from ambient to 1000 °C at various heating rates in an N2 atmosphere. Thermogravimetric-Differential thermogravimetry curves revealed four steps of pyrolytic degradation, including two major weight loss steps (220–420 °C and 420–550 °C). The blending of polypropylene with Bakelite caused a shift in the pyrolytic degradation temperature zone and a synergetic effect. The pyrolytic degradation of the blended sample followed the F3 order-based mechanism with an average activation energy of 151 kJ/mol at 220–420 °C and the P3/2 nucleation mechanism with an average activation energy of 306 kJ/mol at 420–550 °C. The blend produced 47.66 % oil, 11.1 % wax, 15.1 % residue, and 26.14 % non-condensable gas during batch pyrolysis at 450 °C. The Gas Chromatography-Mass Spectrometry and Fourier Transform Infrared Spectroscopy analyses revealed that the oil contained 18.86 % saturated hydrocarbons (C8-54), 20.33 % unsaturated hydrocarbons (C7-19), and 60.81 % oxygenated compounds (C9-41) that could be used as transportation fuel.

Synthesis and structure of anhydrous Zn2EDTA metal-organic framework

Metal-organic frameworks (MOFs) have gained significant attention in materials science due to their unique properties such as high surface area, porosity, and tunable electrochemical characteristics. Among various MOFs, Zn-EDTA compounds have shown potential for electrochemical applications. This paper presents the accident discovery and investigation of a new anhydrous Zn2(EDTA) MOF and its electrochemical performance as an electrode material for aqueous sodium-ion batteries. The study systematically explores the influence of pH and stoichiometric ratio on the formation of Zn2(EDTA) and Zn2(EDTA)(H2O) MOFs using X-ray diffraction analysis. The single-phase anhydrous Zn2(EDTA) compound is synthesized, offering advantages over the hydrated form regarding stability and electrochemical activity. Zn2(EDTA) structure is characterized, revealing a 3D network of channels suitable for interstitial ionic mobility. Thermogravimetric analysis (TGA) is used to study the thermal behavior of Zn2(EDTA), showing two weight loss steps attributed to water and carbon dioxide elimination during decomposition. Electrochemical measurements using cyclic voltammetry in alkaline and neutral electrolytes demonstrate the electrochemical activity of Zn2(EDTA) as an anode material for aqueous sodium-ion batteries. The results suggest that the electrochemical process in both electrolytes involves the reversible stripping/deposition of zinc ions. The anhydrous Zn2(EDTA) MOF exhibits higher peak current intensities and more positive potentials than the hydrated form. The study provides valuable insights for synthesizing and controlling Zn2(EDTA) MOF formation, opening the prospects for searching for new structures in considered-to-be-studied phase regions.

Effect of Reduction Methods on the Properties of Composite Films of Bacterial Cellulose-Silver Nanoparticles.

Composite films of bacterial cellulose-silver nanoparticles (BC-Ag) were prepared by different methods of in situ reduction of silver ions, using sodium hydroxide, ascorbic acid, chitosan, and UV irradiation. The effects of the reduction methods on their properties were investigated. The chitosan-reduced composite exhibited dispersed silver nanoparticles (AgNPs) within the nanocellulose matrix with the smallest size, while the ascorbic-reduced composite displayed the largest size. The incorporation of AgNPs tended to reduce the crystallinity of the composites, except for the ascorbic-reduced composite, which exhibited an increase in crystallinity. Mechanical testing revealed that the ascorbic-reduced composite had the highest Young's modulus of 8960 MPa, whereas the UV-reduced composite had the highest tensile strength and elongation at break. Thermal analysis of BC-Ag composites indicated similar glass transition temperature and decomposition profiles to BC, with additional weight-loss steps at high temperatures. The sodium hydroxide-reduced composite demonstrated the highest electrical conductivity of 1.1 × 10-7 S/cm. Water absorption capacity was reduced by the incorporation of AgNPs, except for the chitosan-reduced composite, which showed an enhanced water absorption capacity of 344%. All BC-Ag composites displayed very strong antibacterial activities against Staphylococcus aureus and Escherichia coli. These results also highlight the potential uses of BC-Ag composites for various applications.

Co-pyrolysis of discarded bakelite with polystyrene to fuel: Thermokinetic, thermodynamic, synergetic analysis and batch pyrolysis studies

The discarded bakelite cannot be easily recycled into useful products as it gets charred upon heating. The addition of thermoplastics like polystyrene (PS) to bakelite during pyrolysis may improve the decomposition of the bakelite. The design of a co-pyrolysis process needs kinetic and thermodynamic analysis. So, this work investigates the co-pyrolysis kinetics, and synergy of PS-blended bakelite (BL) (1:1 by weight) by using model-fitting and model-free methods. This is followed by thermodynamic analysis and batch pyrolysis studies to understand the feasibility of the process. To achieve it, the thermal degradation experiments are conducted at 5, 10, 20, 30, and 50 °C/min heating rates in a nitrogen environment, from 30 to 1000 °C. The TG-DTG curve of the blended sample includes two major weight loss steps (215-375 °C and 375-490 °C). The blending of PS with bakelite causes a shift in the pyrolytic degradation temperature zone and the appearance of a synergetic effect. Significant variation in the kinetics, thermodynamics, and mechanism of thermal degradation is observed due to the blending of polystyrene. The pyrolytic oils obtained in batch pyrolysis at 450 °C contain 58.27 wt% aromatic hydrocarbons (C7-30) and 40.93 wt% saturated hydrocarbons (C12-29) as major ingredients, as per the GC–MS analysis.

GO Treated with Aminoethyl‐Piperazine as a Reusable and Eco‐friendly Organocatalyst for Synthesis of Some Xanthen and Pyran Derivatives

AbstractGraphene Oxide (GO) containing 1‐(2‐aminoethyl) piperazine as a reusable, highly efficient and heterogeneous organocatalyst was prepared using a simple and green way. Epoxide groups on the surface of GO layers were replaced with 1‐(2‐aminoethyl) piperazine by an easy and green technique in a mild condition. The prepared catalyst (GO‐A.P.) was characterized using diverse microscopic and spectroscopic techniques. The presence of organic functional groups on the surface of GO‐A.P. was confirmed by Fourier transform infrared and Raman spectroscopy. X‐ray diffraction analysis showed an increase in the catalyst's interlayer spaces which confirm the successful presence of 1‐(2‐aminoethyl) piperazine molecules on the GO surface. Also interaction between the organic molecules and GO was established by thermogravimetric analysis via weight loss steps. Then, the capability of this catalyst was evaluated in a three‐component coupling reaction for one‐pot synthesis of 12‐aryl‐8,9,10,12‐tetrahydrobenzo[a]xanthen‐11‐one (A1–A7) and also 2‐amino‐4H‐pyrans (B1–B8) derivatives. The target products were obtained in high isolated yields. Furthermore, our catalyst was reusable at least for 5 runs with no significant decrease in its activity.

Effect of different thermoplastics on the thermal degradation behavior, kinetics, and thermodynamics of discarded bakelite.

In this work, the kinetics, thermodynamics, and mechanism for co-pyrolysis of thermoplastic (PP, HDPE, PS, PMMA)blended bakelite (BL) (1:1 by weight) are explored utilizing different kinetics models like model-fitting and KAS model-free method. The thermal degradation experiments of each sample are conducted from ambient to 1000°C temperature at 5, 10, 20, 30, and 50°C/min heating rates in an inert environment. Thermoplastic blended bakelite is degraded in four steps, including two significant weight loss steps. A significant synergetic effect was observed by the addition of thermoplastics, which is reflected in the change in the thermal degradation temperature zone and the weight loss pattern. Among the four thermoplastics blended bakelites, the promotional synergetic effect is more pronounced for PP addition, causing an increase in the degradation of discarded bakelite by 20%, whereas the addition of PS, HDPE, and PMMA enhances the degradation of bakelite by 10%, 8%, and 3% respectively. Again, the activation energy of the thermal degradation of PP blended bakelite is found lowest followed by HDPE blended bakelite, PMMA blended bakelite, and PS blended bakelite. The mechanism of thermal degradation of bakelite changed from F5 to F3, F3, F1, and F2.5 by the addition of PP, HDPE, PS, and PMMA respectively. A significant change in the thermodynamics of the reaction is also found in the addition of thermoplastics. The kinetics, degradation mechanism, and thermodynamics for thermal degradation of the thermoplastic blended bakelite contribute to the optimization of pyrolysis reactor design to increase valuable pyrolytic products.

Crystal structure, spectral characterisation and thermal study of a novel compound (Z)-3-((2-hydroxypropyl)amino)-N,N-dimethylbut-2-enamide

A novel organic compound namely, (Z)-3-((2-hydroxypropyl)amino)-N,N-dimethylbut-2-enamide was synthesised by reacting N, N'-Dimethylacetoacetamide (DMACAC) and 1-Amino-2-propanol. The crystal structure of this compound was determined using single crystal X-ray diffraction method which revealed a planar geometry. Stabilisation of this compound by intramolecular hydrogen bonding is discussed. It was further characterised by TG/DTA, FT-IR, NMR and Mass spectrometry. The compound was found to undergo a single step weight loss giving 1.7% residue at 320oC in a high pure N2 atmosphere and melts in the temperature range of 119-122oC.

Excessive Weight Gain: the Problems and Solutions

According to the data of the World Health Organization a prevalence of obesity has increased since 1975. Almost 2 billion adults are overweight, among them over 650 million are obese. It is also known that overweight and obesity kill more people than underweight. Currently, it is estimated that about 3 billion adults will be overweight and over 1 billion will be obese by 2025. Moreover, among 13 biggest health problems facing people in their country an obesity takes the fifth place. The purpose of the study was to analyze the new data of the scientific publications of recent years explaining new concepts of physiological mechanism of hunger and satiety balance, the causes of excessive weight or obesity, and suggestions for mindful eating, avoiding overeating and food temptation. Results and discussion. The obesity epidemic is now one of the most important public health problems in the world. However, overweight and obesity are preventable. Being overweight increases the risk of death. The results of recent researches suggest that weight gain itself, even if a person stays within the “normal” weight range, also increases the risk of disease and premature death. There are studies that showed that a weight gain even less than 5 kg and within a healthy body mass index range, is associated with an increased risk of disease. Results of other research findings showed that biological indicators of health risk are strongly related to body weight from the lowest body mass index to the highest body mass index, with higher body mass associated with greater health risk. Obesity becomes global health problem. Obese people are at high risk of developing a number of comorbidities, including disorders of gastrointestinal tract, type 2 diabetes mellitus, joint and muscle diseases, respiratory problems and psychological problems, which can significantly affect the quality of their daily life and increase the risk of mortality. The conditions associated with obesity are diverse, but even modest weight loss can reduce the risk of development of cardiovascular disease, diabetes mellitus, obstructive sleep apnea, and arterial hypertension, among many other comorbidities. Even relatively small weight loss can improve patient condition and can act as a trigger for further change, with sustained weight loss achieved through a series of gradual weight loss steps. Conclusion. The increase in obesity prevalence has an essential influence on the global morbidity of many diseases, moreover obesity and overweight affect quality and quantity of health thus being the causes of disability and significantly affect quality of life. Prevention of weight gain has been the focus of much discussion and debate, with many theories about the causes and solutions of the problem. However, prevention programs, which take in account the causes and risks factors, are more effective than weight-loss programs

Lanthanum–Cerium-Modified Nickel Catalysts for Dry Reforming of Methane

The catalyst MNi0.9Zr0.1O3 (M = La, Ce, and Cs) was prepared using the sol–gel preparation technique investigated for the dry reforming of methane reaction to examine activity, stability, and H2/CO ratio. The lanthanum in the catalyst LaNi0.9Zr0.1O3 was partially substituted for cerium and zirconium for yttrium to give La0.6Ce0.4Ni0.9Zr0.1−xYxO3 (x = 0.05, 0.07, and 0.09). The La0.6Ce0.4Ni0.9Zr0.1−xYxO3 catalyst’s activity increases with an increase in yttrium loading. The activities of the yttrium-modified catalysts La0.6Ce0.4Ni0.9Zr0.03Y0.07O3 and La0.6Ce0.4Ni0.9Zr0.01Y0.09O3 are higher than the unmodified La0.6Ce0.4Ni0.9Zr0.1O3 catalyst, the latter having methane and carbon dioxide conversion values of 84% and 87%, respectively, and the former with methane and carbon dioxide conversion values of 86% and 90% for La0.6Ce0.4Ni0.9Zr0.03Y0.07O3 and 89% and 91% for La0.6Ce0.4Ni0.9Zr0.01Y0.09O3, respectively. The BET analysis depicted a low surface area of samples ranging from 2 to 9 m2/g. The XRD peaks confirmed the formation of a monoclinic phase of zirconium. The TPR showed that apparent reduction peaks occurred in moderate temperature regions. The TGA curve showed weight loss steps in the range 773 K–973 K, with CsNi0.9Zr0.1O3 carbon deposition being the most severe. The coke deposit on La0.6Ce0.4Ni0.9Zr0.1O3 after 7 h time on stream (TOS) was the lowest, with 20% weight loss. The amount of weight loss increases with a decrease in zirconium loading.

Modification of CeNi0.9Zr0.1O3 Perovskite Catalyst by Partially Substituting Yttrium with Zirconia in Dry Reforming of Methane.

Methane Dry Reforming is one of the means of producing syngas. CeNi0.9Zr0.1O3 catalyst and its modification with yttrium were investigated for CO2 reforming of methane. The experiment was performed at 800 °C to examine the effect of yttrium loading on catalyst activity, stability, and H2/CO ratio. The catalyst activity increased with an increase in yttrium loading with CeNi0.9Zr0.01Y0.09O3 catalyst demonstrating the best activity with CH4 conversion >85% and CO2 conversion >90% while the stability increased with increases in zirconium loading. The specific surface area of samples ranged from 1–9 m2/g with a pore size of 12–29 nm. The samples all showed type IV isotherms. The XRD peaks confirmed the formation of a monoclinic phase of zirconium and the well-crystallized structure of the perovskite catalyst. The Temperature Program Reduction analysis (TPR) showed a peak at low-temperature region for the yttrium doped catalyst while the un-modified perovskite catalyst (CeNi0.9Zr0.1O3) showed a slight shift to a moderate temperature region in the TPR profile. The Thermogravimetric analysis (TGA) curve showed a weight loss step in the range of 500–700 °C, with CeNi0.9Zr0.1O3 having the least carbon with a weight loss of 20%.

Enhanced Bio-Oil Yield from Thermal Decomposition of Peanut Shells Using Termite Hill as the Catalyst

This study focused on the thermal degradation of peanut shells in the presence and absence of a termite hill as the catalyst. EDX, XRF, SEM, SAA and XRD were employed for the characterization of the termite hill. The bio-oil obtained from peanut shell pyrolysis was analyzed by GC-MS. To ascertain the kinetic parameters of the reaction, thermogravimetric analysis of peanut shells was carried out with and without a termite hill at heating rates of 3, 12, 20 and 30 °C·min−1. TG/DTG of peanut shells revealed four steps of weight loss from 30 to 800 °C. The weight loss was attributed to the evaporation of water and degradation of hemicellulose, cellulose and lignin. The Kissinger method was applied for the evaluation of kinetic parameters. The activation energy (E) for the non-catalyzed degradation reactions of hemicellulose, cellulose and lignin was evaluated as 108.082, 116.396 and 182.908 kJ/mol, with a pre-exponential factor (A) of 1.9 × 108, 2.42 × 109 and 2.98 × 1011 min−1, respectively. Similarly, for the catalyzed reaction, the values of E and A were calculated as 66.512, 74.826 and 133.024 kJ/mol and 5.83 × 106, 2.859 × 107 and 1.46 × 109 min−1, respectively. The termite hill not only reduced the degradation temperature and activation energy but also modified the composition of the bio-oil. In the case of the non-catalyzed reaction, the bio-oil was found to consist of C5-C24, while catalytic pyrolysis produced more components ranging from C4 to C31 hydrocarbons.

Crystal structure, IR, TG, and magnetic properties of a thiabendazole aqua-cobalt(II) 4,4'-stilbenedicarboxylate

A new coordination polymer, [Co(SDA)(TBZH)(H2O)]n (1, SDA = trans-4,4'-stilbenedicarboxylic acid tetra-anion, TBZH = thiabendazole) has been synthesized under hydrothermal condition. The structure has been determined by X-ray diffraction, thermal gravimetric analysis (TG), infrared spectrum (IR) and Magnetic properties. The structure of 1 contains one Co(II), the metal center Co(II) is five-coordinated and through the SDA, it bridged an infinite one-dimension chain. In TG curve, there are three weight loss steps and the residual may be CoO. The static and dynamic magnetic properties of the high-spin Co(II) polymer 1 were measured, there is no SCM properties exhibited by the polymer.

Synthesis, structural and spectroscopic studies, DFT calculations, thermal characterization and Hirshfeld surface analysis of copper(II) organic-inorganic hybrid material (C12H22N2)[CuCl4

A new organic-inorganic hybrid compound, (C12H22N2)[CuCl4], has been synthesized by slow evaporation at room temperature and characterized using elemental analysis, powder X-ray diffraction, FT-IR, UV–Vis and mass spectroscopy. Single-crystal X-ray diffraction analysis indicates that the asymmetric unit in this compound consists of one tetrahedral [CuCl4]2- ion and one diprotonated organic cation (C12H22N2)2+, all of which lie in general positions. The crystal structure of the title salt is made up of mixed layers, formed by organic cations and inorganic anions, stacking along the b-axis. Crystal cohesion is achieved through N-H…Cl hydrogen bonds between organic cations and inorganic anions, and Cl…Cl interactions, building up a two-dimensional architecture. Thermal behavior (DTA/TGA) of this copper complex was also explored showing the different steps of weight loss. Hirshfeld surface analysis has been performed to investigate the intermolecular interactions and crystal packing of the title compound. Optical properties were recorded at room temperature using UV-visible spectroscopy in the spectral range 200-700 nm. The optical absorbance was measured to determine the optical band gap using Kubelka-Munk function. The electronic transition of the title complex was recorded in ethanol solvent and the electronic distribution of HOMO − LUMO was rationalized theoretically through density functional theory (DFT).

The Influence of Nanoparticles on Fire Retardancy of Pedunculate Oak Wood.

Traditional flame retardants often contain halogens and produce toxic gases when burned. Hence, in this study, low-cost, environmentally friendly compounds that act as fire retardants are investigated. These materials often contain nanoparticles, from which TiO2 and SiO2 are the most promising. In this work, pedunculate oak wood specimens were modified with sodium silicate (Na2SiO3, i.e., water glass) and TiO2, SiO2, and ZnO nanoparticles using the vacuum-pressure technique. Changes in the samples and fire characteristics of modified wood were studied via thermal analysis (TA), infrared spectroscopy (FTIR), and scanning electron microscopy, coupled with energy-dispersive X-ray spectroscopy (SEM-EDX). The results of TA showed the most significant wood decomposition at a temperature of 350 °C, with a non-significant influence of the nanoparticles. A dominant effect of sodium silicate was observed in the main weight-loss step, resulting in a drop in decomposition temperature within the temperature range of 36–44 °C. More intensive decomposition of wood treated with water glass and nanoparticles led to a faster release of non-combustible gases, which slowed down the combustion process. The results demonstrated that wood modifications using sodium silicate and nanoparticle systems have potentially enhanced flame retardant properties.

Effects of vermiculite on in-situ thermal behaviour, microstructure, physical and mechanical properties of fired clay bricks

Vermiculite is a hydrous clay mineral that occasionally occurs in raw materials for brickmaking. The presence of vermiculite affects the drying and firing processes of brick production; thus, the functions of this clay mineral should be clarified. In this study, vermiculite from 0 wt% to 30 wt% have been added to clay mixtures for brick button firing. Through effective integration of in-situ XRD, thermogravimetric and dilatometric analyses, the real-time thermal behaviours have been interpreted, and the microstructure, physical and compressive characteristics of brick buttons have been investigated. The incorporation of vermiculite has changed the temperatures of kaolinite dehydroxylation and rutile formation. Enstatite, cordierite and amorphous contents increased in fired brick buttons, while mullite, quartz and cristobalite decreased. Vermiculite retained a partial sheet-like morphology at 1150 °C firing. From 25 to 1150 °C, five weight loss steps have been defined with six shrinkage/expansion processes observed. Cracks appeared on brick button surfaces when 30 wt% of vermiculite was added. The colour of fired brick buttons changed from “light camel” to “black olive”. Drying shrinkage, firing shrinkage and bulk density increased with an increased proportion of vermiculite. The maximum compressive strength reached 150.94 MPa (a rise of 21.6% towards the control sample) when 5 wt% of vermiculite was added.

Experimental (X-ray, TGA) and computation (NBO, AIM) studies of Iron(II) complex with thiabendazole and 5-aminoisophthalate

In this article, we synthesized the coordination complex: thiabendazole (TBZH) iron 5-aminoisophthalate (AIP), ([(Fe(TBZH)(AIP)(3H2O)]·2.5 H2O), and characterized by the X-ray single crystal diffraction analysis, the result reveals the iron center is six coordinated and formed a slightly distorted octahedron coordinated geometry. In the structure, the Nitrogen of AIP adopts κN coordination mode connecting the metal center and the two carboxylate groups are deprotonized. The TGA manifests there are three weight loss steps and the residue suggest it to be the ferroferric oxide. The Hirshfeld analysis reveals in dnorm-surfac, the O(N)–H···O hydrogen-bonds corresponds to the dark red spots near the hydrogen-bonds acceptor and donor atoms. The presence of patterns of red- and blue triangles on the same region of the shape-index surfaces is a characteristic of π···π stacking. The theoretical calculated the molecular orbitals, it shows that the LUMO orbital, the electron cloud is located at coordinated water molecules (O1, O3) and the free water (O1w). The electron cloud of the HOMO orbitals is mainly sited at the carboxylate groups and the benzene rings of AIP. The bond orders reveal the value of Fe-N1 and Fe-N2 are larger than that of the Fe-N4, Fe-O3, Fe-O2 and Fe-O1. The second-order perturbation energy analysis shown the most of the E(2) stabilization energies of LP(N) → LP*(Fe) is larger than those of the LP(O) → LP*(Fe), indicating the N atom in complex is the main contributor to the coordination. The AIM analysis found the bond critical point (BCP) of the complex, the electron density value ρBCP (from 0.007 to 0.034 a.u.) for the O(C)–H···O hydrogen bonds are all in the suggested interval of 0.002–0.035 a.u. the ρBCP order of Fe-N and Fe-O sequences are ρBCP(Fe-N1) > ρBCP(Fe-N2) > ρBCP(Fe-N4) and ρBCP(Fe-O1) > ρBCP(Fe-O3) > ρBCP(Fe-O2) shown the firm degree of the bond, these are consistent with the bond order. The Laplacian of electron density (∇2ρBCP) are positive and the |v(r)|/g(r) < 1 indicated the O(C)–H···O are mainly closed shell and Fe–O(N) interactions are the intermediate character between the closed shell and the typically covalent interaction.

Synthesis, structure and properties of a new Sm(III) rare-earth metal coordination complex with 2,5-dihydroxy-terephthalic acid ligand

A new Sm(III) coordination complex, [Sm(DHTA)4(H2O)3]n, was synthesized with 2,5-dihydroxyterephthalic acid (H2DHTA) as ligand. The crystal structure and properties were characterized by single crystal X-ray diffraction, IR, elemental analysis and TGA analysis. The single-crystal X-ray diffraction analysis showed that Sm(III) ion is nine-coordinate with six oxygen atoms of four DHTA ligands and three oxygen atoms of three H2O molecules, forming a tri-capped trigonal-prism configuration. The adjacent units of the complex are extended into a 3 D supramolecular network. In the IR spectrum of the complex, there are asymmetric and symmetric stretching vibrations of C = O of the carboxyl group. The complex has two weight loss steps in the TG plot. The complex’s UV-Vis absorptions at 400 and 261 nm are attributed to the DHTA. Furthermore, there is a fluorescent maximum emission at 476 nm, which is derived from the ligand. The fluorescence is attributed to the ligand-ligand charge transfer of the complex.

Effect of Behaviorally Designed Gamification With Social Incentives on Lifestyle Modification Among Adults With Uncontrolled Diabetes

Gamification is increasingly being used to promote healthy behaviors. However, it has not been well tested among patients with chronic conditions and over longer durations. To test the effectiveness of behaviorally designed gamification interventions to enhance support, collaboration, or competition to promote physical activity and weight loss among adults with uncontrolled type 2 diabetes. A 4-arm randomized clinical trial with a 1-year intervention was conducted from January 23, 2017, to January 27, 2020, with remotely monitored intervention. Analyses were conducted between February 10 and October 6, 2020. Participants included 361 adults with type 2 diabetes with hemoglobin A1c levels greater than or equal to 8% and body mass index greater than or equal to 25. All participants received a wearable device, smart weight scale, and laboratory testing. Participants in the control group received feedback from their devices but no other interventions. Participants in the gamification arms conducted goal setting and were entered into a 1-year game designed using insights from behavioral economics with points and levels for achieving step goals and weight loss targets. The game varied by trial arm to promote either support, collaboration, or competition. Co-primary outcomes included daily step count, weight, and hemoglobin A1c level. Secondary outcome was low-density lipoprotein cholesterol level. Intention-to-treat analysis was used. Participants had a mean (SD) age of 52.5 (10.1) years; hemoglobin A1c level, 9.6% (1.6%); daily steps, 4632 (2523); weight, 107.4 kg (20.8 kg); and body mass index, 37.1 (6.6). Of the 361 participants, 202 (56.0%) were women, 143 (39.6%) were White, and 185 (51.2%) were Black; with 87 (24.1%) randomized to control; 92 (25.4%) randomized to gamification with support and intervention; 95 (26.3%) randomized to gamification with collaboration; and 87 (24.1%) randomized to gamification with competition. Compared with the control group over 1 year, there was a significant increase in mean daily steps from baseline among participants receiving gamification with support (adjusted difference relative to control group, 503 steps; 95% CI, 103 to 903 steps; P = .01) and competition (606 steps; 95% CI, 201 to 1011 steps; P = .003) but not collaboration (280 steps; 95% CI, -115 to 674 steps; P = .16). All trial arms had significant reductions in weight and hemoglobin A1c levels from baseline, but there were no significant differences between any of the intervention arms and the control arm. There was only 1 adverse event reported that may have been related to the trial (arthritic knee pain). Among adults with uncontrolled type 2 diabetes, a behaviorally designed gamification intervention in this randomized clinical trial significantly increased physical activity over a 1-year period when designed to enhance either support or competition but not collaboration. No differences between intervention and control groups were found for other outcomes. ClinicalTrials.gov Identifier: NCT02961192.