Distribution Of Functional Groups Research Articles

Bio-based, random terpolymers with defined functionality based on poly(limonene carbonate-ran-menth-1-ene carbonate)

Random terpolymerization of limonene oxide with its hydrogenated analogue menth-1-ene oxide and CO2 produces a bio-based platform of terpolycarbonates with a defined number and homogeneous distribution of functional groups within the polymer chain.

Investigating the impact of pore structure and surface chemistry on CO2 adsorption in graphitic slit-pores using GCMC simulation

Carbon capture, storage, and utilization from post-combustion processes using adsorption phenomena has emerged as a promising solution to the greenhouse gas emission crisis. The capacity of solid porous adsorbents dictates the performance of such carbon capture processes. Developments of porous adsorbents with favourable structural and chemical characteristics of the pore have been a major research area. Computational tools, notably the Grand Canonical Monte Carlo (GCMC) simulation, are widely employed to characterize the adsorption process in crystalline adsorbents like metal-organic frameworks and zeolites. Activated carbons are becoming promising alternatives to conventionally-used zeolite adsorbents for CO2 adsorption, because of their abundant microporosity and cost performance. However, the amorphous nature of the activated carbon materials poses a challenge in accurately modelling their pore characteristics and their adsorption process. Therefore, this study systematically explores the effect of pore size distribution and type of functional groups on the adsorption of CO2 on activated carbons using a simplified slit-pore graphite structure representing the activated carbon adsorbent. Four different pore sizes (7 Å, 8.9 Å, 18.5 Å, and 27.9 Å) and three oxygen-containing functional groups (Carbonyl, Hydroxyl, and Carboxyl) were selected to model the graphite structures. Results from the GCMC simulation reveal a significant rise in the CO2 adsorption capacity (from 4 mmol/g to 21 mmol/g) as the pore size was increased from 7 Å to 27.9 Å. Likewise, the functional groups enhance the low-pressure adsorption process by reducing the onset pressure of the pore filling by a factor of 100, especially in ultra-micropores. Likewise, we demonstrate the increase in the isosteric heat of adsorption due to the reduction in the pore size and the presence of functional groups. Additionally, the study illustrates the adsorbed phase behaviour of CO2 concerning the pore characteristics, a facet often overlooked in the existing literature. The adsorbed phase local density and molecular orientation distribution are analysed to understand the variation in the adsorption uptake and isosteric heat of adsorption properties. The study further identifies the adsorbed phase monolayer to multilayer transition and the ‘T′-shaped orientation of the adsorbed CO2 molecules as the key contributors to the high isosteric heat of adsorption in 8.9 Å pore size. It is envisaged that this study will navigate the precision adsorbent development for an efficient carbon capture process.

The Antifungal Activities of Silver Nano-Aggregates Biosynthesized from the Aqueous Extract and the Alkaline Aqueous Fraction of Rhazya stricta against Some Fusarium Species.

Rhazya stricta is a major medicinal species used in indigenous medicinal herbal medications in South Asia, the Middle East, Iran, and Iraq to treat a variety of ailments. The current study aimed to investigate the antifungal properties of biosynthesized silver nanoparticles (AgNPs) made from R. stricta aqueous extract and its alkaline aqueous fraction. Fourier transform infrared spectroscopy (FTIR), UV-vis spectrophotometry, dynamic light scattering (DLS), and transmitted electron microscopy (TEM) were used to characterize AgNPs. The produced extracts and AgNPs were tested for their antifungal efficacy against four Fusarium spp. All of the characterization experiments proved the biosynthesis of targeted AgNPs. FTIR showed a wide distribution of hydroxyl, amino, carboxyl, and alkyl functional groups among all preparations. The DLS results showed that the produced Aq-AgNPs and the Alk-AgNPs had an average size of 95.9 nm and 54.04 nm, respectively. On the other hand, TEM results showed that the Aq-AgNPs and Alk-AgNPs had average diameters ranging from 21 to 90 nm and 7.25 to 25.32 nm. Both AgNPs absorbed UV light on average at 405 nm and 415 nm, respectively. Regarding the fungicidal activity, the highest doses of Aq-extract and Aq-AgNPs inhibited the mycelial growth of F. incarnatum (19.8%, 87.5%), F. solani (28.1%, 72.3%), F. proliferatum (37.5%, 75%), and F. verticillioides (27.1%, 62.5%), respectively (p < 0.001). Interestingly, the Alk-fraction had stronger inhibition than the biosynthesized AgNPs, which resulted in complete inhibition at the doses of 10% and 20% (p < 0.001). Furthermore, microscopic analysis demonstrated that both AgNPs caused obvious morphological alterations in the treated organisms when compared to the control. In conclusion, R. stricta's Aq-extract, alkaline fraction, and their biosynthesized AgNPs show substantial antifungal efficacy against several Fusarium spp. It is the first study to highlight the prospective biological activities of R. stricta Aq-extract and its alkaline fraction against F. incarnatum, F. proliferatum, and F. verticillioides. In addition, it is the first opportunity to deeply investigate the ultrastructural changes induced in the Fusarium species treated with R. stricta crude Aq-extract and its biosynthesized AgNPs. More studies are required to investigate their biological effect against other Fusarium or fungal species.

Adsorption properties of the surface of Silochrome S-80 modified with aluminium alizarinate

Silica-based materials are widely used in the processes of concentration and separation of various organic substances. Successful use of SiO2 is due to its chemical resistance, thermal stability, the nature and distribution of functional groups on the surface, as well as the possibility of creating materials based on it with certain textural characteristics, which are regulated by synthesis conditions and surface modification. For the solution of specific problems of chromatography, it is necessary to obtain new adsorbents with fixed functional groups, layers or elements, by varying which the number and types of adsorption centres of the original surface change. Chelate complexes of transition metals, including those deposited in the form of adsorption layers, are used as promising modifying additives of particular interest. In this work, SiO2 based on Silochrome S-80, modified with aluminium alizarinate was studied by physicochemical method. Using thermogravimetry it was established that aluminium alizarinate is stable up to 270 °C. Using adsorption porosimetry, it was shown that modification of silica leads to a decrease in the average diameters and total volumes of pores, and specific surface areas from 84 to 79 m²/g. Using IR and Raman spectroscopy, the fixation of chelates on the surface of Silochrome was proven. The gas chromatographic method was used to study the adsorption processes of organic compounds (n-alkanes, nitromethane, heptene-1, aromatic hydrocarbons, ketones and alcohols) capable of various types of intermolecular interactions. The modification of silica with an alizarin-containing complex contributes to a change in the Henry adsorption constants and the contributions of specific interactions to the heat of adsorption. In this case, the highest values of ∆ q̅dif,1(special) are characteristic of organic compounds prone to donor-acceptor and π-complex formation. According to the analysis of compensation thermodynamic dependencies q̅dif,1 - ∆S̅S1,c it was shown that entropy is the determining thermodynamic parameter during the adsorption of test compounds on the surface of the studied chromatographic materials.

Multi-Modal Structure and Distribution Analysis of Functional Groups on Carbon Supports for Polymer-Electrolyte Fuel Cells

Although structures of the functional groups formed on the surface of the carbon supports and their distribution on/inside supports have crucial impacts on determining performance of the catalyst electrodes, understanding of the relationship between them remains unclear, because of limitation of experimental methods for quantitative analysis of them with high spatial resolution. It is well-known that functional groups of the catalyst supports affect chemical properties of the supports, such as, redox- and acid-base properties, hydrophobicity, and electronic interaction. Thus, they should have a great influence on various aspects those related to the performance of polymer electrolyte fuel cell (PEFC), such as the activity, mass transportability, and durability of the catalysts and catalyst layers, and manufacturing process of catalysts and catalyst layer. 1,2). Furthermore, recently, in addition to various conventional high-surface area carbon supports, such as, Vulcan and Ketjen black, accessible carbon supports with mesopores which can host Pt particles protects them from direct ionomer adsorption and allow proton and O2 to have reasonable access to Pt particles, have been attracting great attention for improving catalyst utilization, activity, mass transportability, and suppression of Pt dissolution 3-5). The relationship between structure variation of functional groups on various supports and electrode performances should be of interest. The major difficulty for analyzing the functional groups on carbon supports come from the structure complexity of carbon surface (as well as inner part of the carbon particles), inhomogeneous distribution of various functional groups produced in various chemical processes, and multi-component structure of catalyst electrodes with catalysts and ionomers. Against such background, in this study, we have developed a new experimental approach utilizing multi-modal analysis method with x-ray photoelectron spectroscopy (XPS), x-ray absorption spectroscopy (XAS), temperature-programmed-desorption mass spectroscopy (TPD-MS), vibrational spectroscopy, electron tomography (3D-TEM), and cryo transmission electron microscopy (cryo-TEM). By combining suitable experimental probes for each structural feature and each component in multi-component structures, and by analyzing in integrated manner, we are able to understand the complex structure of functional groups on and inside carbon supports. Here, we demonstrate an example of the analysis for Vulcan (VULCAN® XC72, Cabot Corporation) and Pt-supported Vulcan (TEC10V30E, Tanaka Kikinnzoku Kogyo K. K. ). Vulcan is a solid carbon support used for polymer electrolyte fuel cell catalysts. The sample was reduced for about 30 minutes in a 100% hydrogen atmosphere at room temperature. Hard x-ray photoelectron spectroscopy (HAXPES) using synchrotron radiation x-rays with x-ray energy of 8 keV (BL46XU at SPring-8) . Also soft X-ray XAS were performed on BL1N2 at Aichi SR . Figure 1 shows the C1s HAXPES spectrum and the C K-edge XANES spectrum acquired by total electron yield (TEY) method. HAXPES was normalized by the signal intensity of the C-C substrate components (sp2, sp3) of the support at 284.5 eV 6), whereas the C K-edge XANES is normalized by the signal intensity of the 2pz (π*) orbital extending perpendicular to the carbon hexagonal network plane of the C–C substrate component of the support at 285.2 eV 7, 8). The functional groups are clearly observed in both spectra and the signal intensity of the functional group of the Pt catalyst increased with respect to the support alone, indicating that the amount of functional group on the support increased due to the Pt loading process. By combining other experimental results and theoretical simulations, the relationship between structure properties and electrode performance can be discussed. Acknowledgement This work was conducted in FC-Platform project supported by the New Energy and Industrial Technology Development Organization (NEDO). References :1) E. Antolini, Applied Catalysis B: Environmental 88, 1 (2009)2) Y.-J. Wang, N. Zhao, B. Fang, H. Li, X. T. Bi, and H. Wang, Chem Rev 115, 3433 (2015)3)V. Yarlagadda, M. K. Carpenter, T. E. Moylan, R. S. Kukreja, R. Koestner, W. Gu, L. Thompson, and A. Kongkanand, ACS Energy Letters 3, 618 (2018)4)S. Ott, A. Orfanidi, H. Schmies, B. Anke, H. N. Nong, J. Hübner, U. Gernert, M. Gliech, M. Lerch and P. Strasser , Nature Mater., 19, 77 (2020)5)A. Kobayash, T. Fujii, C. Harada, E. Yasumoto, K. Takeda, K. Kakinuma, and M. Uchida, Acs Appl. Energy Mater. 4 2307 (2021)6) S. Kundu, Y. Wang, W. Xia, and M. Muhler, J. Phys. Chem. C, 112, 16869 (2008)7) Y. Murakami, Y. Ota, and T. Okada, Anal. Sci., 39, 67 (2023)8) C. L. Guillou, S. Bernard. F. de la Pena, and Y. L. Brech, Anal. Chem., 90, 8379 (2018) Figure 1

Investigation of CO2 adsorption on nitrogen-doped activated carbon based on porous structure and surface acid-base sites

The purpose of this paper is to reveal the effects of porous structure and surface acid-base sites on CO2 adsorption for those nitrogen-doped activated carbons, which were prepared in a tube furnace with anaerobic conditions (TF) and muffle furnace with oxygen-poor conditions (MF), respectively. Subsequently, the porous structure and surface group distribution of the prepared activated carbons TF and MF were characterized in detail through those methods such as scanning electron microscope (SEM), Brunauer-Emmett-Teller (BET), Barret-Joyner-Halenda method (BJH), Horvath-Kawazoe method (HK), Dubinin-Radushkevich method (DR), mercury intrusion porosimetry (MIP), non-local density functional theory method (NLDFT), (in-situ) Fourier transform infrared spectroscopy (FTIR), Raman spectra (RS), X-ray photoelectron spectroscopy (XPS), and temperature programmed desorption (TPD). Then the thermodynamic and kinetic characteristics of CO2 adsorption such as adsorption capacity, selectivity, and activation energy were systematically investigated based on the static volumetric method and dynamic adsorption method. The results showed that the anaerobic or oxygen-poor preparation atmosphere affected the micropore volume and surface functional group distribution of activated carbons. Thus the activated carbon TF exhibited a higher adsorption capacity of CO2 (7.9 mmol g−1, 100 kPa and 273 K) and longer dynamic breakthrough time due to the higher microporosity (Vmic/Vt = 90 %), while the activated carbon MF exhibited the higher selectivity (14.7, CO2/N2 molar ratio of 1:1) and adsorption rate due to the higher nitrogen and oxygen contents (11.23 %, 13.53 %) in the main forms such as pyrrole nitrogen (N-5), carbony, and carboxyl. Overall, CO2 adsorption on the activated carbons was verified to be a dominant physical adsorption and exothermic process, which was suitable to be described by a quasi-first-order dynamic model. Meanwhile, compared with TF, the activated carbon MF exhibited the higher activation energy of CO2 adsorption (12.98 kJ mol−1 for TF and 17.23 kJ mol−1 for MF), accompanied by the larger rate constants (k1) and diffusion coefficients (D). The higher activation energy for MF meant that the adsorption temperature had a stronger effect on the rate constant during CO2 adsorption.

Characterization and surrogate formulation of heavy fuel oil

Residual fuel oils have recently garnered attention as promising feedstocks for gasification processes. However, their complex compositions pose challenges for accurate characterization and simulation. This study addresses this issue by formulating a surrogate molecule for heavy fuel oil (HFO) with minimal components, aiming to replicate the average molecular formula and functional groups distribution found in the original fuel. To overcome challenges associated with Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS) detection limits, a distillation process was employed, yielding two fractions: residual distillate (enriched in heavy complex components) and volatile distillate (enriched in light components). Both fractions undergo comprehensive characterization through nuclear magnetic resonance (NMR) spectroscopy, FT-ICR MS for the residual distillate and gas chromatography-mass spectrometry (GC–MS) for the volatile distillate.The study highlights the importance of estimating average molecular weight (AMW) using both fractions to avoid overestimation when relying solely on FT-ICR MS. The developed six-component surrogate, based on elemental analysis, average molecular parameters (AMPs), and AMW of each fraction, demonstrates accuracy in replicating some properties of the original HFO. The surrogate proves effective compared to quantitative structure-property relationship (QSPR) calculations and holds potential for simulating HFO in gasification processes. The molecular design of the surrogate incorporates 1H and 13C NMR data, ensuring similarity in AMPs, AMW, and molecular formula to the target HFO. This comprehensive approach enhances the understanding and application of surrogate molecules for simulating residual oils in gasification processes.

Hydrothermal carbonisation of polyvinyl chloride in ethanol-water/water system for solid fuels: Dechlorination, characteristics analysis of hydrochar, and reaction path

Polyvinyl chloride (PVC) waste plastic is a typical solid waste. In this paper, the dechlorination and carbonization behavior of PVC in ethanol-water/water system under different process parameters (temperature, residence time, solid-liquid ratio) was studied, and hydrothermal carbon was characterized by SEM, elemental analysis, TG-DTG, XPS, Py-GC/MS. The results show that temperature is the key to the hydrothermal dechlorination of PVC, and the dechlorination efficiency of PVC is the highest by parameter optimization (220°C-90 min-10% S/D-80% E/D), which can reach 96.33 %. With the removal of Cl, the surface of the PVC matrix changed from full and smooth flocculent to honeycomb with uniform pore size distribution. Thermogravimetric analysis shows that the combustion of hydrochar can be divided into three stages: HCl precipitation and volatile combustion, semi-coke and coke combustion, and fixed carbon combustion. The combustion parameters and kinetic parameters of hydrochar were measured, and it was found that the hydrothermal carbonization of PVC at higher temperatures and ethanol-water ratio could improve the combustion performance of hydrochar. The highest calorific value can reach 36.68 MJ/mol. Py-GC/MS analyzed the distribution of the pyrolysis products, and alkylbenzene and aliphatic were the main products of pyrolysis. The structural analysis of hydrochar showed that C–C and CC accounted for the largest proportion, accompanied by a small amount of C–O and CO and trace C–Cl. The possible reaction mechanism of the hydrothermal carbonization of PVC was analyzed based on the distribution of functional groups and compound composition. This work provides an effective and sustainable method for the recycling of refractory chlorinated plastics.

Length effect of crosslinkers on the mechanical properties and dimensional stability of vitrimer elastomers with inhomogeneous networks

Inhomogeneous network construction is a useful strategy to solve the trade-off between mechanical strength and creep in vitrimer rubbers. But it is still lack of tools to tune the mechanical properties and network dynamics of this new system. In this paper, uneven distribution of functional groups was realized by sequential coordination polymerization of myrcene and isoprene and epoxidation. The following epoxidation and curing generated VMI-x samples with inhomogeneous network. Polyisoprene was used to prepare control samples called VPI-x with homogeneous network. Different lengths of dicarboxylic acid crosslinkers (SA = succinic acid, HA = heptanedioic acid, DA = decanedioic acid) were used to probe their effects on dynamic behaviors, mechanical properties and recyclability. Morphological test and nanomechanical mapping confirmed the inhomogeneous feature of VMI-x samples. For both inhomogeneous and homogeneous samples, SA and DA crosslinkers brought higher tensile strength and modulus, earlier SIC phenomenon and higher orientation percentage of amorphous molecular chains than those of HA, which are ascribed to extra permanent cross-linking existing in SA samples and transition entanglements existing in DA samples. However, the constrain effect of SA crosslinker is too strong in inhomogeneous network to sacrifice the extensibility, which is much smaller than those of HA and DA. SA and DA samples also present restricted segmental motion and superior creep resistant properties compared to HA samples according to the results of broadband dielectric spectroscopy and DMA test. Differently, at high temperature above 130 °C, the stress relaxation, topology freezing transition temperature (Tv) and recycling efficiency of strength are dominated by the crosslinker length monotonically, probably due to the disentanglement of DA crosslinkers. Compared to homogeneous network, inhomogeneous ones showed obvious enhanced mechanical properties, lower hysteresis, quicker segmental relaxation, lower creep and quicker network relaxation. This work demonstrates that crosslinker lengths could tune the vast aspects of vitrimer elastomers and is a non-negligible factor to determine their properties, especially for those with inhomogeneous networks.

The influence of salinity and vegetation texture on the ecological roles of insects in tidal marshes in Louisiana

AbstractTidal marsh insect communities are influenced by both salinity and aspects of vegetation texture (vegetation diversity, plant density, and architectural structure). These factors affect the abundances and intra‐ and interguild interactions of these insects and should result in broad‐scale variation in the distribution and ecological functioning of tidal marsh insect communities along these gradients. However, this assumption has not been tested within Gulf Coast marshes, and the insect communities and their ecological roles are not well known. This study identifies how family‐level insect biodiversity varies by salinity and which factors are most important in affecting the distribution of insect functional feeding groups within Louisiana's coastal marshes. Insect family diversity was found to decrease as salinity increased for several indices. Vegetation texture and the underlying salinity gradient were found to be important factors affecting the distribution of free‐living sucking, stem‐boring, parasitic, and filtering functional feeding groups.

What is the size of the Western Barn Owl (Tyto alba) hunting range in a mosaic landscape?

Abstract Western Barn Owls hunt primarily small mammals in open areas, but they also hunt in urban, forest and wetland habitats. The landscape structure of their hunting range, therefore, affects the composition of their prey, knowledge of which can be a good starting point for estimating the size of their hunting range. Our goal was to estimate whether owls catch most of their prey within a circle with radius of 1, 2, 3, 4 or even 5 kilometres. In this study, we used five pellet samples of different size, collected between 2015 and 2019 from a settlement near the Drava River (Péterhida, Hungary). Our results showed that the annual distribution, diversity, and evenness of small mammal species detected from the samples was similar regardless of the sample size. The distribution of small mammal functional groups preferring urban, open, forest and wetland habitats was also similar. For this reason, the pellet samples were merged. Our results suggest that Western Barn Owls catch a significant part of their prey within a circle of 2-kilometre radius around its breeding or roosting site in the landscape, which consists of patches of habitat with a mosaic distribution. In a hunting range of this size, the proportion of small mammal functional groups preferring different habitats obtained from the pellets overlapped with the proportion of their preferred habitats.

Effects of stratified mining on the low-temperature oxidation and physicochemical properties of lower coal layers

To investigate the impact of stratified mining on the spontaneous combustion characteristics of lower coal in thick coal seams, an analysis was conducted on the macro pore structure, temperature rise, oxygen consumption characteristics, chemical structure, surface chemical properties, and functional group distribution of the upper and lower stratified coal samples (LSC, LSR) from the LinSheng Mine 1202 re-mining face. Post re-mining, the specific surface area, average pore diameter for adsorption, micropore volume, and mesopore volume of LSR showed a significant increase compared to LSC. The maximum mass loss rate for LSR was approximately three times that of LSC, and the characteristic temperature of LSR was lower. When the volumetric fraction of oxygen exceeded 12%, the oxygen consumption rate and CO generation rate of LSR surpassed those of LSC. The alkyl carbon content in LSR was 2% lower compared to LSC, while the oxygenated carbon content was higher by 4.37%. The oxygen content in LSR and the O/C ratio were higher than those in LSC. The structural order of LSR was lower by 11.3%, and the oxygen-containing functional groups were higher by 1.15%. These findings suggest that stratified mining increases the spontaneous combustion risk of lower coal layers. This study underscores the need for careful consideration of mining strategies to mitigate potential risks.

Advancing Antiamyloidogenic Activity by Fine-Tuning Macromolecular Topology.

Amyloid β peptide can aggregate into thin β-sheet fibrils or plaques deposited on the extracellular matrix, which is the hallmark of Alzheimer's disease. Multifunctional macromolecular structures play an important role in inhibiting the aggregate formation of amyloidogenic materials and thus are promising candidates with antiamyloidogenic characteristics for the development of next-generation therapeutics. In this study, we evaluate how small differences in the dendritic topology of these structures influence their antiamyloidogenic activity by the comparison of "perfectly dendritic" and "pseudodendritic" macromolecules, both decorated with mannose units. Their compactness, the position of surface units, and the size of glyco-architectures influence their antiamyloidogenic activity against Aβ 40, a major component of amyloid plaques. For the advanced analysis of the aggregation of the Aβ peptide, we introduce asymmetric flow field flow fractionation as a suitable method for the quantification of large and delicate structures. This alternative method focuses on the quantification of complex aggregates of Aβ 40 and glycodendrimer/glyco-pseudodendrimer over different time intervals of incubation, showing a good correlation to ThT assay and CD spectroscopy results. Kinetic studies of the second-generation glyco-pseudodendrimer revealed maximum inhibition of Aβ 40 aggregates, verified with atomic force microscopy. The second-generation glyco-pseudodendrimer shows the best antiamyloidogenic properties confirming that macromolecular conformation in combination with optimal functional group distribution is the key to its performance. These molecular properties were validated and confirmed by molecular dynamics simulation.

Classification and distribution of functional groups of birds and mammals in Mexico.

There has been a recent exponential growth in the study of functional trait ecology. Nonetheless, the study of functional traits and functional groups has been limited for terrestrial vertebrates. We conducted a classification update of functional groups (FG) of birds and mammals in Mexico, and determined the distribution patterns of FG species richness in different ecosystems nationwide. We selected six functional traits (feeding habit, locomotion, feeding substrate and technique, activity period, seasonality, and body size) obtained for 987 and 496 species of birds and mammals, respectively. A cophenetic correlation analyses resulted in values of 0.82 for the bird species dendrogram, and 0.79 for the mammal species dendrogram showing that the structures adequately reflected the similarity between observations. We obtained 52 FG for birds, assembled into 9 broader groups based on their feeding habits (16 invertivores, 6 carnivores: 5 herbivores, 9 aquatic vertivore/invertivore, 5 granivores, 1 scavenger, 3 nectarivores, 4 frugivores, and 3 omnivores). We obtained 35 FG for mammals, assembled into 9 broader groups based on their feeding habits (4 granivores, 10 herbivores, 1 nectarivore, 4 frugivores, 8 invertivores, 3 omnivores, 2 aquatic vertivore/invertivore, 1 hematophagous, and 2 carnivores). Overall, the distribution of FG species richness for birds and mammals gradually increased from the Nearctic to the Neotropical region, following a typical latitudinal species richness pattern. Few FG of migratory birds, and FG of granivore and herbivore mammals showed more species in the Nearctic and in the transitional regions. Our study provides a baseline for identifying ecological functions of species of birds and mammals in different ecosystems in Mexico, and contributes to understand the relationship between species diversity, community structure and ecosystem functioning. Identifying spatial patterns of functional trait diversity is important as biodiversity loss has a negative impact on ecosystem functioning and provision of environmental services.

Enhanced interfacial thermal conductance in functionalized boron nitride/polylactic acid nanocomposites: A molecular dynamics study

The relatively low thermal conductivity of biodegradable polylactic acid (PLA) has limited its applications in various fields. To address this issue, the incorporation of nanofillers, such as boron nitride nanosheets (BNNSs), has emerged as an effective method to enhance PLA's thermal properties. However, the thermal conduction of polymer-based nanocomposites is strongly influenced by interfacial thermal resistance. In this study, we investigate the impact of pristine and surface-treated BNNSs on the thermal behavior of PLA using molecular dynamics simulations. To enhance interfacial interactions and reduce chain mobility during heat transfer, we chemically modify the surface of BNNSs by introducing three different functional groups (NH2, OH, and COOH) with varying polarities. Our findings suggest that oxygen-containing groups, namely –OH and –COOH, exhibit stronger interfacial interactions compared to the other cases. We also systematically apply different percentages of these functional groups (i.e., 2.5, 5, and 7.5 %) and observe that a higher number of functional groups leads to a greater improvement in interfacial thermal transport, attributed to the enhanced phonon coupling effect. To complete the discussion, we thoroughly study the influence of random and agglomerated patterns of functional groups distribution.

Chemical Composition of Organic Carbon in Tropical Soils Under Agricultural Cultivation and Peat-Swamp Forest

ABSTRACT Soil organic carbon (SOC) is important for agricultural production and from an environmental perspective. This research determined the chemical composition of SOC and studied factors related to its distribution for various crops and peat-swamp forests in the tropical region. In total, 21 topsoil samples were collected from areas of paddy rice, sugarcane, cassava, pineapple, oil palm, para rubber, and peat-swamp forest in Thailand. Four groups of SOC chemical composition were investigated (carbonyl C, aromatic C, O-alkyl C, and alkyl C) using solid-state 13C nuclear magnetic resonance spectroscopy (NMR). The dominant peak of the NMR spectra indicated that SOC originated from a variety of lignin compound units. The results revealed the dominant SOC chemical component was O-alkyl C (36.57–50.90%), followed by alkyl C (22.32–32.60%), aromatic C (16.65–23.41%), and carbonyl C (7.99–10.95%), respectively. Most of the SOC chemical components were derived from plant debris, particularly biodegraded lignin compounds. There were slightly differences between the distributions of the SOC functional groups in each vegetation type, perhaps partially as a result of the specific management activities for each crop, including tillage. Furthermore, alkyl C was related to some soil properties (silt and clay fractions), while O-alkyl C was related to available P in the soil. The hydrophobicity index, aromaticity index, and degree of humification were in the ranges 0.69–1.12, 0.17–0.23, and 0.46–0.92, respectively. These findings provided SOC chemical composition data of several economic crops to further support soil management for crop production and carbon stock preservation in tropical soils.

Bioglass and Vitamin D3 Coatings for Titanium Implants: Osseointegration and Corrosion Protection.

The use of MAPLE synthesized thin films based on BG and VD3 for improving the osseointegration and corrosion protection of Ti-like implant surfaces is reported. The distribution of chemical elements and functional groups was shown by FTIR spectrometry; the stoichiometry and chemical functional integrity of thin films after MAPLE deposition was preserved, optimal results being revealed especially for the BG+VD3_025 samples. The morphology and topography were examined by SEM and AFM, and revealed surfaces with many irregularities, favoring a good adhesion of cells. The thin films' cytotoxicity and biocompatibility were evaluated in vitro at the morphological, biochemical, and molecular level. Following incubation with HDF cells, BG57+VD3_ 025 thin films showed the best degree of biocompatibility, as illustrated by the viability assay values. According to the LDH investigation, all tested samples had higher values compared to the unstimulated cells. The evaluation of cell morphology was performed by fluorescence microscopy following cultivation of HDF cells on the obtained thin films. The cultivation of HDF's on the thin films did not induce major cellular changes. Cells cultured on the BG57+VD3_025 sample had similar morphology to that of unstimulated control cells. The inflammatory profile of human cells cultured on thin films obtained by MAPLE was analyzed by the ELISA technique. It was observed that the thin films did not change the pro- and anti-inflammatory profile of the HDF cells, the IL-6 and IL-10 levels being similar to those of the control sample. The wettability of the MAPLE thin films was investigated by the sessile drop method. A contact angle of 54.65° was measured for the sample coated with BG57+VD3_025. Electrochemical impedance spectroscopy gave a valuable insight into the electrochemical reactions occurring on the surface.

Temporal-spatial distribution of functional feeding groups of macroinvertebrate and biological evaluation of water quality in Xinyang section of the Huaihe River main stream

From November 2021 to September 2022, we conducted four field surveys on macroinvertebrates and water environmental factors in Xinyang section of the Huaihe River main stream. We analyzed the structure and spatiotemporal distribution characteristics of the functional feeding groups of macroinvertebrates, and evaluated river water quality. A total of 73 macroinvertebrate species were collected in the basin, belonging to 42 families, 7 classes, and 3 phyla. The dominant species of macroinvertebrates changed significantly in different months, with Exopalaemon modestus being the absolute advantage species in the basin in July and September 2022. In different sampling months, the functional feeding group of macroinvertebrates was mainly dominated by shredders, accounting for 35.9%. The results of redundancy analysis showed that the main environmental factors affecting the distribution of functional feeding groups of macroinvertebrates varied across different months, with conductivity in February, temperature in July, and oxidation-reduction potential in September and November. The evaluation based on the biolo-gical index and Shannon index of macroinvertebrates indicated that water quality in the investigated section was at a light pollution level.

Community structure of soil fauna under different tree species in subtropical forests

Soil fauna play an important role in key functions of ecosystem such as material cycling. Litter quality and microenvironment of different tree species may regulate soil fauna community structure. In this study, we investigated soil fauna community structure, the differences of taxonomic and functional groups, and the regulatory factors under eight dominant tree species in August 2022. We captured 567 soil fauna (except for termites and ants), belonging to 3 phyla, 10 classes, 26 orders, and 99 families, with Achipteriidae, Trygoniidae, Poduridae, and Isotomidae as the dominant species. Tree species significantly affected soil fauna abundance, following an order: Michelia macclurei > Elaeocarpus decipiens > Castanopsis carlesii > Cunninghamia lanceolata > Lindera communis > Schima superba > Pinus massoniana > Liquidambar formosana. However, the richness, evenness, and diversity of soil fauna under different tree species were significantly different. Richness and diversity of M. macclurei, C. lanceolatas soil fauna were relatively high, while L. formosana, C. carlesii were relatively low. The evenness of meso-microfauna of L. formosana was the highest, which was significantly higher than that of M. macclureis and E. decipiens. The evenness of macrofauna and total soil fauna was not significantly different among the eight tree species. In addition, the abundance of omnivores and herbivores soil fauna was relatively high under M. macclurei, but relatively low under E. decipiens. The abundance of saprophages and predators soil fauna of E. decipiens, M. macclurei was higher than L. formosana, while saprophages was mainly meso-microfauna. Results of redundancy analysis showed that litter N, C:N, and K were the main factors affecting soil fauna community structure. The results indicated that the tree species with thicker litter layer and higher N and K contents may be conducive to enhancing the diversity of soil fauna community and affecting the distribution of different functional groups, thus contributing to the maintenance of forest biodiversity.

Effect of oxygen-supply on the reburning reactivity of pyrolyzed residual from sub-bituminous coal: A reactive force field molecular dynamics simulation

The lean-oxygen combustion of incompletely pyrolyzed char dominated at the combustion front of coalfield fires. Functional group distributions and carbon micro-crystal dimensions were characterized for developing the molecular model (C184H124N2O16S) of pyrolyzed coal char at 400 °C (TLG P400). The overall combustion process of TLG P400 under various oxygen/fuel ratios (Ω) were simulated in an intuitive approach with ReaxFF. The findings indicated that the primary carbon-containing intermediates transformed from large pieces of aromatic fragments C40+ with self-similarity to heavy components of C15–C40 in initial combustion stage, then to light components of C5–C14 in late stage. With Ω increasing from 1.0 to 5.0, the final carbon conversion was found to rise from 78.50% to 96.32%, while the CO/CO2 ratio in the products sharply decreased from 2.575 to 0.213. The apparent activation energy was calculated as 194.49 kJ/mol for TLG P400 combustion at Ω = 1.0. Higher oxygen concentration enhanced the adsorption proportion of edge carbon, resulting in the generation of unstable intermediates featuring meta- or para-semiquinone. These transformations promoted the detachment of edge carbon and weakened the bottle-neck effect of the single-benzene ring on rapid oxidation. This study provides valuable insights into combustion mechanism and monitoring approaches for controlling coalfield fires.