Effect of demineralization on pyrolysis characteristics of LPS coal based on its chemical structure

The critical issue in developing mature Oxy-Coal Combustion Steam System technology could be the reactivity of deminer-alized coal which,is closely related to its chemical structure.The chemical structures of Liupanshui raw coal(LPS-R)and Liupanshui demineralized coal(LPS-D)were analyzed by FTIR and solid-state 13C-NMR.The pyrolysis experiments were carried out by TG,and the pyrolysis kinetics was analyzed by three iso-conversional methods.FTIR and 13C-NMR results suggested that the carbon structure of LPS coal was not altered greatly,while demineralization promoted the maturity of coal and the condensation degree of the aromatic ring,making the chemical structure of coal more stable.The oxygen-containing functional groups with low bond energy were reduced,and the ratio of aromatic carbon with high bond energy was increased,decreasing the pyrolysis reactivity.DTG curve-fitting results revealed that the thermal weight loss of LPS coal mainly came from the cleavage of aliphatic covalent bonds.By pyrolysis kinetics analysis of LPS-R and LPS-D,the apparent activation energies were 76±4 to 463±5 kJ/mol and 84±2 to 758±12 kJ/mol,respectively,under different conversion rates.The reactivity of the demineralized coal was inhibited to some extent,as the apparent activation energy of pyrolysis for LPS-D increased by acid treatment.

Study on the pharmacological activities and chemical structures of Viburnum dilatatum

Viburnum dilatatum(jiami in Chinese),belonging to the Caprifollaceae family,is widely distributed in Japan and China.Phytochemical investigations of Viburnum dilatatum(V.dilatatum)have resulted in the isolation of triterpenoids,phenolic glycosides essential oil,norisoprenoids,etc.Research results have shown that the chemical constituents of V.dilatatum possess various pharmacological activities,including antihyperglycemic,antioxidant activity and antiulcer effects.This study reviewed the chemical constituents and pharmacological activities of V.dilatatum to provide practical and useful information for further research and development of this plant.

EFFECT OF CHEMICAL STRUCTURE OF COMONOMERS ON THE PROPERTIES OF COPOLYESTERS

The effect of different kinds of comonomers with or without flexible chain on properties of copolyesters, such as transition temperature, crystallization velocity, crystallinity and size Of crystallites, is studied. The experimental results indicate the obvious difference in properties between comonomers with iso-and ortho-structure of phenyl ring and comonomers with flexible chain. The influence of chemical structure of comonomers on properties of copolyesters is discussed.

THE CHEMICAL STRUCTURES OF SPIRAMINEN AND SPIRAMINOL

Two new Components, spiramine N (1) and spiraminol (2) were isolated from Spiraea japonica var. aecuminata Franch. Their structureswere elucidated bychemical and spectxal means.

Research Progress on the Natural Anti-peptic Ulcer Chemical Structures

Natural products provide an important original source of structural diversity for finding new compounds as anti-peptic ulcer drugs. The present review highlights some recent advances on gastro-protective flavonoids, terpenes, alkaloids, steroids, phenylpropanoids,glycosides and chromenes from natural herbs or traditional medicinal plants, and helps us analyze the structure-activity relationship(SAR) of natural products in healing of peptic ulcer for further drug development.

Chemical structures and thermochemical properties of bagasse lignin

The chemical structures of bagasse EMAL （enzymatic hydrolysis/mild acidolysis lignin） were revealed quantitatively with ^31p-NMR, DFRC （derivatization followed by reductive cleavage）. The thermochemical characteristics of bagasse and bagasse EMAL were evaluated with thermogravimetry. The results show that bagasse EMAL is mainly formed by the phenolic hydroxyl group of guaiacyl and syringyl units. The DBDO content in bagasse EMAL was found to be 0.180 mmol.g^-1. The decomposition characteristics of bagasse EMAL under elevated temperature were much different from that of bagasse.

ISOLATION, PROPERTIES AND CHEMICAL STRUCTURE OF A GLUCAN FROM GLYCYRRHIZIA URALENSIS FISCH

A new polysaccharide,GBW was obtained homogeneous as determined by HPLC from the roots of Glycyrrhizia uralensis Fisch. The molecular weight was estimated to be 4000. The component sugar was identified as glucose only. The specific rotation [α]^(28)_D (C=0.1,H_2O) was +1200. The α-configuration was established by IR and ^(13)C NMR. Methylation analysis, periodate oxidation, Smith degradation, partial hydrolysis, KI-I_2 reaction and ^(13)C NMR showed that GBW is a new (1→4)linked linear α-D-glucan. The structure is shown as 1.

THE CHEMICAL STRUCTURE OF HYPODEMAPYRAZIN

A novel alkaloid named Hypodemapyrazine was isolated from the whole plantof a fern, Hypodematium sinense Iwatsuki. Its chemical structure has been elucidated to be a novel skeleton containing a hydro-pyrazine by means of UV, IR, ~1H-NMR, ^(13)C-NMR and HRMS spectroscopy.

Spectroscopic Elucidation of the Links between Char Morphology and Chemical Structure of Coals of Different Ranks

In this investigation, SAXS and XRD were used to investigate both the physical and chemical changes in six coals of different ranks subjected to heat treatment. The specific surface area which gives an indication of the reactivity of the coal (measures surface area available for reaction) was determined to be in the range of 70.04 - 260.40 m2/cm3 particle volume for lignite from 450°C - 700°C. The specific surface area was determined to be in the range of 51.58 - 239.00 m2/cm3 particle volume for sub-bituminous;440.60 - 241.70 m2/cm3 particle volume for light volatile bituminous;452.71 - 247.73 m2/cm3 particle volume for high volatile bituminous;349.11 - 347.52 m2/cm3 particle volume for semi-anthracite and 333.60 - 125.34 m2/cm3 particle volume for anthracite respectively. On the other hand, the aromaticity was determined in the range of 0.66 - 0.76 for lignite;0.67 to 0.80 for sub-bituminous;0.91 - 0.97 for light volatile bituminous;0.93 - 0.99 for high volatile bituminous;0.96 - 1.00 for semi-anthracite and 0.96 to 0.99 for anthracite respectively. The porosity, pore size distribution associated with SAXS and the other crystallite parameters identified with XRD were also determined. Links between the physical and chemical parameters were established.

Facial amphiphilicity index correlating chemical structures with antimicrobial efficacy

Facial amphiphilicity is an extraordinary chemical structure feature of a variety of antimicrobial peptides and polymers.Vast efforts have been dedicated to small molecular,macromolecular and dendrimer-like systems to mimic this highly preferred structure or conformation,including local facial amphiphilicity and global amphiphilicity.This work conceptualizes Facial Amphiphilicity Index(FAI)as a numerical value to quantitatively characterize the measure of chemical compositions and structural features in dictating antimicrobial efficacy.FAI is a ratio of numbers of charges to rings,representing both compositions of hydrophilicity and hydrophobicity.Cationic derivatives of multicyclic compounds were evaluated as model systems for testing antimicrobial selectivity against Gram-negative and Gram-positive bacteria.Both monocyclic and bicyclic compounds are non-antimicrobial regardless of FAIs.Antimicrobial efficacy was observed with systems having larger cross-sectional areas including tricyclic abietic acid and tetracyclic bile acid.While low and high FAIs respectively lead to higher and lower antimicrobial efficacy,in consideration of cytotoxicity,the sweet spot is typically suited with intermediate FAIs for each specific system.This can be well explained by the synergistic hydrophobic-hydrophobic and electrostatic interactions with bacterial cell membranes and the difference between bacterial and mammalian cell membranes.The adoption of FAI would pave a new avenue toward the design of next-generation antimicrobial macromolecules and peptides.

Time-shift effect of spontaneous combustion characteristics and microstructure difference of dry-soaked coal

The physical and chemical properties of the air-dried residual coal after soaking in the goaf will change,resulting in an increase in its spontaneous combustion tendency.This study aimed to look into the features and mechanism of soaked-dried coal's spontaneous combustion.Five samples of coal were dried to various degrees,and the weight loss features during thermal processing were examined.Based on this,the pore structure and chemical structure characteristics of the coal samples with the highest tendency to spontaneous combustion were quantitatively examined,and the mechanism by which soaking-drying afected the spontaneous combustion heating process of the remaining coal in goaf was investigated in turn.The results show that T1 decreases with the increase of drying time,T2–T6 shows a fuctuating change,and the ignition activation energy of 36-S-Coal is smaller than that of other coal samples.The pore type of 36-S-Coal changes from a oneend closed impermeable pore to an open pore,and the pore group area is large.During the 36 h drying process,the internal channels of the coal were dredged,and a large number of gravels and minerals were precipitated from the pores with the air fow.A large number of gravels were around the pores to form a surface structure that was easy to adsorb various gases.Furthermore,infrared spectroscopy was used to analyze the two coal samples.It was found that soaking and drying did not change the functional group types of coal samples,but the fatty chain degree of 36-S-Coal was reduced to 1.56.It shows that the aliphatic chain structure of coal is changed after 36 h of drying after 30 days of soaking,which leads to the continuous shedding of aliphatic chain branches of residual coal,and the skeleton of coal is looser,which makes the low-temperature oxidation reaction of 36-S-Coal easier.Based on the above results,the coal-oxygen composite mechanism of water-immerseddried coal is obtained,and it is considered that the key to the spontaneous combustion oxidation process of coal is to provide oxygen atoms and accelerate the formation of peroxides.

An Auto-Grading Oriented Approach for Off-Line Handwritten Organic Cyclic Compound Structure Formulas Recognition

Auto-grading,as an instruction tool,could reduce teachers’workload,provide students with instant feedback and support highly personalized learning.Therefore,this topic attracts considerable attentions from researchers recently.To realize the automatic grading of handwritten chemistry assignments,the problem of chemical notations recognition should be solved first.The recent handwritten chemical notations recognition solutions belonging to the end-to-end trainable category suffered fromthe problem of lacking the accurate alignment information between the input and output.They serve the aim of reading notations into electrical devices to better prepare relevant edocuments instead of auto-grading handwritten assignments.To tackle this limitation to enable the auto-grading of handwritten chemistry assignments at a fine-grained level.In this work,we propose a component-detectionbased approach for recognizing off-line handwritten Organic Cyclic Compound Structure Formulas(OCCSFs).Specifically,we define different components of OCCSFs as objects(including graphical objects and text objects),and adopt the deep learning detector to detect them.Then,regarding the detected text objects,we introduce an improved attention-based encoder-decoder model for text recognition.Finally,with these detection results and the geometric relationships of detected objects,this article designs a holistic algorithm for interpreting the spatial structure of handwritten OCCSFs.The proposedmethod is evaluated on a self-collected data set consisting of 3000 samples and achieves promising results.

Correlation between Chemical Structure and Biological Activity of Host-Selective Plant Pathogen Mycotoxins

Toxin, one of the most important factors of plant fungal disease, has attracted much attention of many academicians who have been studying pathogen mycotoxin in deep research. The paper summarized chemical structures of some host-selective plant pathogen mycotoxins discovered in recent years and the correlation between biological activity and chemical structure of toxin.

Chemical interaction motivated structure design of layered metal carbonate hydroxide/MXene composites for fast and durable lithium ion storage

Rational architecture design has turned out to be an effective strategy in improving the electrochemical performance of electrode materials for batteries.However,an elaborate structure that could simultaneously endow active materials with promoted reaction reversibility,accelerated kinetic and restricted volume change still remains a huge challenge.Herein,a novel chemical interaction motivated structure design strategy has been proposed,and a chemically bonded Co(CO_(3))_(0.5)OH·0.11 H_(2)O@MXene(CoCH@MXene)layered-composite was fabricated for the first time.In such a composite,the chemical interaction between Co^(2+)and MXene drives the growth of smaller-sized CoCH crystals and the subsequent formation of interwoven CoCH wires sandwiched in-between MXene nanosheets.This unique layered structure not only encourages charge transfer for faster reaction dynamics,but buffers the volume change of CoCH during lithiation-delithiation process,owing to the confined crystal growth between conductive MXene layers with the help of chemical bonding.Besides,the sandwiched interwoven CoCH wires also prevent the stacking of MXene layers,further conducive to the electrochemical performance of the composite.As a result,the as-prepared CoCH@MXene anode demonstrates a high reversible capacity(903.1 mAh g^(-1)at 100 mA g^(-1))and excellent cycling stability(maintains 733.6 mAh g^(-1)at1000 mA g^(-1)after 500 cycles)for lithium ion batteries.This work highlights a novel concept of layerby-layer chemical interaction motivated architecture design for futuristic high performance electrode materials in energy storage systems.

LOCALIZED STUDIES ON ELECTRONIC STRUCTURE AND CHEMICAL BOND FOR [NCCuS_2MoS_2]^(2-) CLUSTER

The canonical and locatized molecutar orbiters of [NCCuS_2NoS_2]^(2-) cluster were calculated by means of CNDO quantum chemistry method. Then the energy and properties of corresponding chemicat bonds were discussed, especially, Cu-Sb-No three center conjugated π bonds and No-St-No conjugated π bonds were accounted for.

QUANTUM CHEMICAL CALCULATIONS ON THE ELECTRONIC STRUCTURE AND SPECTRA OF[Mo_3O_4-nSn]^(4+)(n=O-4)CLUSTER CATIONS

The electronic structure and spectra of [Mo3O4-nSn]^(4+)(n=0-4) cations were calculated by means of INDO/CI quantum chemistry method to account for the experimental data of their spectra in water solutions.

A MICROCOMPUTER ANALYTIC SYSTEM FOR CRYSTAL STRUCTURE USED IN CHEMICAL LABORATORIES

The program system described in this paper is a microcomputer analytic system for X-ray crystal structure used in chemical laboratories.The abbreviated name is NOMCSDP.NOMCSDP has been developed on the basis of NRCVAX and SHELXS-86.It is a software for X- ray crystal structure analysis of organic molecules,especially natural organic molecules(1-7).

PREPARATION AND STRUCTURE OF FIVE DERIVATIVES OF β-(1→3)-D-GLUCAN ISOLATED FROM PORIA COCOS SCLEROTIUM

A new solvent of cellulose (1.5 mol/L NaOH/0.5 mol/L urea aqueous solution) was used as one of the homogeneous reaction media of polysaccharides for methylation, hydroxyethylation and hydroxypropylation. A water insoluble β -(1—>3)-D-glucan, sample PCS3- isolated from fresh sclerotium of Poria cocos was sulfated in dimethyl sulfoxide (Me 2 SO), carboxymethylated in NaOH, isopropanol solution, as well as methylated, hydroxyethylated and hydroxypropylated in the new solvent system, respectively, to obtain five water-soluble derivatives coded as S-PCS3- C- PCS3- M-PCS3- HE-PCS3- and HP-PCS3- Their chemical structure and distribution of substitution were characterized by infrared spectroscopy (IR), elementary analysis (EA), 1 H-NMR, 13 C-NMR, 2D-COSY, 2D-TOCSY and 2D- 1 H-detected 1H 13C HMQC spectra. The results reveal that the relative reactivity of hydroxyl groups of the β -(1-?3)-D-glucan is in the order C-6 > C-4 > C-2 on the whole. The substitution of the samples S-PCS3- C-PCS3- and M-PCS3- occurred mainly at C-6 position and secondly at C-4 and C-2 positions, and that of HE-PCS3- occurred at C-6 and C-4 positions and of HP-PCS3- almost completely occurred at C-6 position. The degrees of substitution (DS) obtained from 13 C-NMR range from 0.23 to 1.27. The water solubility of the derivatives is in the order S-PCS3- >C-PCS3- >M-PCS3- >HE-PCS3- >HP-PCS3- This work provides a novel and nonpolluting process for the methylation, hydroxyethylation and hydroxypropylation of β -(1—>3)-D-glucan.

NON-EQUILIBRIUM STATIONARY STATE IN CHEMICAL REACTION OF SiO_2/Fe AT INTERFACE OF SLAG/METAL AND ITS STABILITY DURING ARC WELDING

For characteristics of open and far from thermodynamic equilibrium in welding chemical reaction, a new kind of quantitative method, which is used to analyze direction and extent for chemical reaction of SiO2/Fe during quasi-steady state period, is introduced with the concept of non-equilibrium stationary state. The main idea is based on thermodynamic driving forces, which result in non-zero thermodynamic fluxes and lead to chemical reaction far away from thermodynamic equilibrium. There exists certain dynamic equilibrium relationship between rates of diffusion fluxes in liquid phase of reactants or products and the rate equation of chemical reaction when welding is in quasi-steady state. As result of this, a group of non-linear equations containing concentrations of all substances at interface of slag/liquid-metal may be established. Moreover the stability of this non-equilibrium stationary state is discussed using dissipative structure theory and it is concluded theoretically that this non-equilibrium stationary state for welding chemical reaction is of stability.

Effect of Ga_2O_3 on Structure and Properties of Calcium Aluminate Glasses

The effect of Ga_2O_3 on the structure and properties of calcium aluminate glasses fabricated by vacuum melting process was investigated by Raman spectrum, differential scanning calorimeter（DSC）, and infrared spectrum methods. The results show that calcium aluminate glass network only consists of [AlO_4] tetrahedral units. With the gradual addition of Ga_2O_3, the quantity of [GaO_4] tetrahedral units increases. Substitution of Ga_2O_3 for Al_2O_3 results in a decrease in Tg, Tx, and Tp, and an increase in the thermal stable index ΔT. Similarly, the absorption band around 3.0 μm obviously reduces and the transparency in 4.0-6.0 μm rapidly increases with increasing Ga_2O_3 content. However, the chemical stability of calcium aluminate glasses decreases if Ga_2O_3 is introduced due to the increasing of [GaO_4] units in the glass network.