Controllable Condensation of Aromatics and Its Mechanisms in Carbonization

In order to obtain liquefied products with higher yields of aromatic molecules to produce mesophase pitch,a good understanding of the relevant reaction mechanisms is required.Reactive molecular dynamics simulations were used to study the thermal reactions of pyrene,1-methylpyrene,7,8,9,10-tetrahydrobenzopyrene,and mixtures of pyrene with 1-octene,cyclohexene,or styrene.The reactant conversion rates,reaction rates,and product distributions were calculated and compared,and the mechanisms were analyzed and discussed.The results demonstrated that methyl and naphthenic structures in aromatics might improve the conversion rates of reactants in hydrogen transfer processes,but their steric hindrances prohibited the generation of high polymers.The naphthenic structures could generate more free radicals and presented a more obvious inhibition effect on the condensation of polymers compared with the methyl side chains.It was discovered that when different olefins were mixed with pyrene,1-octene primarily underwent pyrolysis reactions,whereas cyclohexene mainly underwent hydrogen transfer reactions with pyrene and styrene,mostly producing superconjugated biradicals through condensation reactions with pyrene.In the mixture systems,the olefins scattered aromatic molecules,hindering the formation of pyrene trimers and higher polymers.According to the reactive molecular dynamics simulations,styrene may enhance the yield of dimer and enable the controlled polycondensation of pyrene.

Conversion of Lignin into Porous Carbons for High-Performance Supercapacitors via Spray Drying and KOH Activation: Structure-Properties Relationship and Reaction Mechanism

Lignin-derived porous carbons have emerged as promising electrode materials for supercapacitors.However,the challenge remains in designing and controlling their structure to achieve ideal electrochemical performance due to the complex molecular structure of lignin and its intricate chemical reactions during the activation process.In this study,three porous carbons were synthesized from lignin by spray drying and chemical activation with vary-ing KOH ratios.The specific surface area and structural order of the prepared porous carbon continued to increase with the increase of the KOH ratio.Thermogravimetric-mass spectrometry(TG-MS)was employed to track the molecular fragments generated during the pyrolysis of KOH-activated lignin,and the mechanism of the thermochemical conversion was investigated.During the thermochemical conversion of lignin,KOH facili-tated the removal of H2 and CO,leading to the formation of not only more micropores and mesopores,but also more ordered carbon structures.The pore structure exhibited a greater impact than the carbon structure on the electrochemical performance of porous carbon.The optimized porous carbon exhibited a capacitance of 256 F g-1 at a current density of 0.2 A g-1,making it an ideal electrode material for high-performance supercapacitors.

Effect of Accelerated Aging Temperature under Artificial Seawater on the Properties of Carbon Fiber/Epoxy Composites and the Erosion Mechanism

In order to explore the effect of artificial accelerated aging temperature on the performance of carbon fiber/epoxy resin composites,we used artificial seawater as the aging medium,designed the aging environment of seawater at different temperatures under normal pressure,and studied the aging behavior of carbon fiber/epoxy composites.The infrared spectroscopy results show that,with the increase of aging temperature,the degree of hydrolysis of the composite is greater.At the same time,after 250 days of aging of artificial seawater at regular temperature,40 and 60 ℃,the moisture absorption rates of composite materials were 0.45%,0.63%,and 1.05%,and the retention rates of interlaminar shear strength were 91%,78%,and 62%,respectively.It is shown that the temperature of the aging environment has a significant impact on the hygroscopic behavior and mechanical properties of the composite,that is,the higher the temperature,the faster the moisture absorption of the composite,and the faster the decay of the mechanical properties of the composite.

Formation mechanisms and resource potential of carbonate geothermal reservoirs in the Beijing-Tianjin-Hebei plain

Investigating the formation mechanisms of carbonate geothermal reservoirs is of theoretical and practical significance for summarizing the formation pattern of geothermal resources and further guiding their effective exploitation.The Beijing-Tianjin-Hebei Plain(BTHP),predominantly located within the Jizhong Depression and Cangxian Uplift in the Bohai Bay Basin,serves as the primary region for geothermal exploitation and utilization in China.More than 1500 geothermal wells have been drilled therein,with water temperature at the wellhead ranging from 55 to 110°C,single-well flow rate ranging between 80 and 120 m^(3)/h,and cumulative heating area exceeding 100×10^(6)m^(3).However,the exploration and research in the region remain limited overall.As per the previous geothermal and petroleum exploration results and the latest geothermal drilling data,this study comprehensively evaluated the geothermal resources of karst geothermal reservoirs.The results show that two suites of carbonate karst reservoirs,namely the Jxw Formation and the Ordovician strata,have primarily developed in the BTHP,and their formation and evolution can be divided into four stages:the Mesoproterozoic-Early Paleozoic stage with carbonate sedimentation and the development of interlayer karst,the Late Paleozoic stage with the development of direct sedimentary cover,the Mesozoic stage with compressional uplifting and development of buried hill karst,and the Cenozoic stage with regional cover deposition and the modification and finalization of karst geothermal reservoirs.Accordingly,the porosity evolution history of the geothermal reservoirs is composed of three stages,namely a significant decrease followed by a minor increase,a gradual decline,and then a small fluctuation from increase to decrease before slowly rising again.The karstification in geothermal reservoirs can be summarized into quasi-syngenetic karstification,epigenetic karstification,and burial karstification,which can be subdivided into seven subcategories.The carbonate geothermal reservoirs in the study area boast total geothermal resources of 53.821×10^(9)GJ,or 184.155×10^(9)t of standard coal equivalent(tce),and the annual exploitable geothermal resources in the urban area can heat an area of(400‒500)×10^(6)m^(3),indicating great potential of geothermal exploitation.

Carbon Abatement Cost-Sharing Strategy for Electric Power Sector Based on Incentive and Subsidy Mechanisms

The green and low carbon transition and development of the electricity industry is the most crucial task in realizing the“dual-carbon target”,and it is urgent to explore the incentive and subsidy mechanism to promote green electricity consumption and the cost-sharing strategy of carbon reduction,to alleviate the pressure of carbon abatement cost of each subject of the electricity supply chain.Against this background,this paper takes into account the low-carbon subsidies provided by the government and the incentive subsidies for users,and studies the optimal decision-making of each subject in the electricity supply chain,so that each of them can obtain the optimal profit and achieve carbon emission reduction at the same time.Firstly,taking into account the direct power purchase mode of large users and the electricity-selling companies emerging after the reform of the power sales side,we have established a cooperative mechanism for sharing the cost of carbon emission reduction in the electricity supply chain and clarified the relationship between the supply and demand of electricity among the main parties.Subsequently,considering government low-carbon subsidies and user incentive subsidies,the optimal decisionmaking model is established under two scenarios of decentralized and centralized cooperative games in the supply chain,respectively,with the objective of maximizing profits and carbon reduction rates.Solving for the optimal proportion of carbon abatement costs shared by each participant in the electricity supply chain in achieving game equilibrium.Finally,we analyze the role of the government’s low-carbon subsidies,users’incentive subsidies,and other factors on the profit and carbon reduction effect of the electricity industry through the example analysis and further analyze the impact of carbon abatement cost-sharing measures to provide recommendations for the electricity industry to realize low-carbon abatement and make decisions.

Research advances on the mechanisms of reservoir formation and hydrocarbon accumulation and the oil and gas development methods of deep and ultra-deep marine carbonates

Based on the new data of drilling, seismic, logging, test and experiments, the key scientific problems in reservoir formation, hydrocarbon accumulation and efficient oil and gas development methods of deep and ultra-deep marine carbonate strata in the central and western superimposed basin in China have been continuously studied.(1) The fault-controlled carbonate reservoir and the ancient dolomite reservoir are two important types of reservoirs in the deep and ultra-deep marine carbonates. According to the formation origin, the large-scale fault-controlled reservoir can be further divided into three types:fracture-cavity reservoir formed by tectonic rupture, fault and fluid-controlled reservoir, and shoal and mound reservoir modified by fault and fluid. The Sinian microbial dolomites are developed in the aragonite-dolomite sea. The predominant mound-shoal facies, early dolomitization and dissolution, acidic fluid environment, anhydrite capping and overpressure are the key factors for the formation and preservation of high-quality dolomite reservoirs.(2) The organic-rich shale of the marine carbonate strata in the superimposed basins of central and western China are mainly developed in the sedimentary environments of deep-water shelf of passive continental margin and carbonate ramp. The tectonic-thermal system is the important factor controlling the hydrocarbon phase in deep and ultra-deep reservoirs, and the reformed dynamic field controls oil and gas accumulation and distribution in deep and ultra-deep marine carbonates.(3) During the development of high-sulfur gas fields such as Puguang, sulfur precipitation blocks the wellbore. The application of sulfur solvent combined with coiled tubing has a significant effect on removing sulfur blockage. The integrated technology of dual-medium modeling and numerical simulation based on sedimentary simulation can accurately characterize the spatial distribution and changes of the water invasion front.Afterward, water control strategies for the entire life cycle of gas wells are proposed, including flow rate management, water drainage and plugging.(4) In the development of ultra-deep fault-controlled fractured-cavity reservoirs, well production declines rapidly due to the permeability reduction, which is a consequence of reservoir stress-sensitivity. The rapid phase change in condensate gas reservoir and pressure decline significantly affect the recovery of condensate oil. Innovative development methods such as gravity drive through water and natural gas injection, and natural gas drive through top injection and bottom production for ultra-deep fault-controlled condensate gas reservoirs are proposed. By adopting the hierarchical geological modeling and the fluid-solid-thermal coupled numerical simulation, the accuracy of producing performance prediction in oil and gas reservoirs has been effectively improved.

Deactivation mechanism of CaO in a flow type dimethyl carbonate synthesis process

It is well known that calcium oxide (CaO) has better catalytic efficiency than most heterogeneous catalysts in many transesterification reactions. However, the gradual deactivation problem prevents its large-scale application in industry. In this paper, the deactivation mechanism of CaO in a fixed-bed reactor is investigated based on the transesterification reaction of propylene carbonate and methanol. The leaching amount of CaO during the reaction was estimated by the concentration of Ca in the products. The pretreated and recovered catalysts were characterized by FT-IR, XRD, TG-MS and SEM-EDS. It is evident from experiments and characterization that the deactivation process of CaO is accompanied by the leaching of calcium species and the generation of CaCO3, which are also verified by DFT calculations. At high temperature and high weight hourly space velocity, the deactivation was attributed to the formation of dense CaCO3 shell, which prevents the contact between the feedstock and the active species inside.

Competition vs cooperation:renewable energy investment under cap-and-trade mechanisms

This paper explores the incentives of investment in renewable energy of two utility firms who compete or cooperate under either a cap-and-trade grandfathering mechanism(GM)or benchmarking mechanism(BM).We find that utility firms will invest in renewable energy more under BM than under GM,in both competitive and cooperative markets,and they will invest more in a competitive market than in a cooperative market,under either GM or BM.Furthermore,utility firms will produce more electricity and generate more total carbon emissions under BM than under GM.The profits of two firms,however,are higher in cooperative market than in competitive market.The government will benefit from implementing a BM to encourage utility firms to invest in renewable energy in a competing market.

Enhancing the Interaction of Carbon Nanotubes by Metal-Organic Decomposition with Improved Mechanical Strength and Ultra-Broadband EMI Shielding Performance

The remarkable properties of carbon nanotubes(CNTs)have led to promising applications in the field of electromagnetic inter-ference(EMI)shielding.However,for macroscopic CNT assemblies,such as CNT film,achieving high electrical and mechanical properties remains challenging,which heavily depends on the tube-tube interac-tions of CNTs.Herein,we develop a novel strategy based on metal-organic decomposition(MOD)to fabricate a flexible silver-carbon nanotube(Ag-CNT)film.The Ag particles are introduced in situ into the CNT film through annealing of MOD,leading to enhanced tube-tube interactions.As a result,the electrical conductivity of Ag-CNT film is up to 6.82×10^(5) S m^(-1),and the EMI shielding effectiveness of Ag-CNT film with a thickness of~7.8μm exceeds 66 dB in the ultra-broad frequency range(3-40 GHz).The tensile strength and Young’s modulus of Ag-CNT film increase from 30.09±3.14 to 76.06±6.20 MPa(~253%)and from 1.12±0.33 to 8.90±0.97 GPa(~795%),respectively.Moreover,the Ag-CNT film exhibits excellent near-field shield-ing performance,which can effectively block wireless transmission.This innovative approach provides an effective route to further apply macroscopic CNT assemblies to future portable and wearable electronic devices.

Microwave photocatalytic degradation of Rhodamine B using TiO_2 supported on activated carbon:Mechanism implication

The photocatalytic degradation of Rhodamine B （RhB） was carried out using TiO2 supported on activated carbon （TiO2-AC） under microwave irradiation. Composite catalyst TiO2-AC was prepared and characterized using X-ray diffraction （XRD）, transmission electron microscopy （TEM） and Brunauer-Emmett-Teller （BET）. In the process of microwave-enhanced photocatalysis （MPC）, RhB （30 mg/L） was almost completely decoloured in 10 min, and the mineralization efficiency was 96.0% in 20 min. The reaction rate constant of RhB in MPC using TiO2-AC by pseudo first-order reaction kinetics was 4.16 times of that using Degussa P25. Additionally, according to gas chromatography/mass spectrometry （GC/MS） and liquid chromatography/mass spectrometry （LC/MS） identification, the major intermediates of RhB in MPC included two kinds of N-de-ethylation intermediates （N,N-diethyl-N＇-ethyl-rhodamine （DER））, oxalic acid, malonic acid, snccinic acid, and phthalic acid, maleic acid, 3-nitrobenzoic acid, and so on. The degradation of RhB in MPC was mainly attributed to the destruction of the conjugated structure, and then the intermediates transformed to acid molecules which were mineralized to water and carbon dioxide.

Novel mechanism for the modification of Al_2O_3-based inclusions in ultra-low carbon Al-killed steel considering the effects of magnesium and calcium

Many researchers have explored the inclusion modification mechanism to improve non-metallic inclusion modifications in steelmaking. In this study, two types of industrial trials on inclusion modifications in liquid steel were conducted using ultra-low-carbon Al-killed steel with different Mg and Ca contents to verify the effects of Ca and Mg contents on the modification mechanism of Al_2O_3-based inclusions during secondary refining. The results showed that Al_2O_3-based inclusions can be modified into liquid calcium aluminate or a multi-component inclusion with the addition of a suitable amount of Ca. In addition, [Mg] in liquid steel can further reduce CaO in liquid calcium aluminate to drive its evolution into CaO–MgO–Al_2O_3 multi-component inclusions. Thermodynamic analysis confirmed that the reaction between [Mg] and CaO in liquid calcium aluminate occurs when the MgO content of liquid calcium aluminate is less than 3 wt% and the temperature is higher than 1843 K.

Characterization of Metal Oxide-modified Walnut-shell Activated Carbon and Its Application for Phosphine Adsorption: Equilibrium, Regeneration, and Mechanism Studies

We prepared a kind of metal oxide-modified walnut-shell activated carbon(MWAC) by KOH chemical activation method and used for PH_3 adsorption removal. Meanwhile, the PH_3 adsorption equilibrium was investigated experimentally and fitted by the Toth equation, and the isosteric heat of PH_3 adsorption was calculated by the Clausius-Clapeyron Equation. The exhausted MWAC was regenerated by water washing and air drying. Moreover, the properties of five different samples were characterized by N_2 adsorption isotherm, SEM/EDS, XPS, and FTIR. The results showed that the maximum PH_3 equilibrium adsorption capacity was 595.56 mg/g. The MWAC had an energetically heterogeneous surface due to values of isosteric heat of adsorption ranging from 43 to 90 kJ/mol. The regeneration method provided an effective way for both adsorption species recycling and exhausted carbon regeneration. The high removal efficiency and big equilibrium adsorption capacity for PH_3 adsorption on the MWAC were related to its large surface area and high oxidation activity in PH_3 adsorption-oxidation to H_3 PO_4 and P_2 O_5. Furthermore, a possible PH_3 adsorption mechanism was proposed.

Conversion of carbon dioxide to valuable petrochemicals:An approach to clean development mechanism

The increase of atmospheric carbon dioxide and the global warming due to its greenhouse effect resulted in worldwide concerns. On the other hand, carbon dioxide might be considered as a valuable and renewable carbon source. One approach to reduce carbon dioxide emissions could be its capture and recycle via transformation into chemicals using the technologies in C1 chemistry. Despite its great interest, there are difficulties in CO2 separation on the one hand, and thermodynamic stability of carbon dioxide molecule rendering its chemical activity low on the other hand. Carbon dioxide has been already used in petrochemical industries for production of limited chemicals such as urea. The utilization of carbon dioxide does not necessarily involve development of new processes, and in certain processes such as methanol synthesis and methane steam reforming, addition of CO2 into the feed results in its utilization and increases carbon efficiency. In other cases, modifications in catalyst and/or processes, or even new catalysts and processes, are necessary. In either case, catalysis plays a crucial role in carbon dioxide conversion and effective catalysts are required for commercial realization of the related processes. Technologies for CO2 utilization are emerging after many years of research and development efforts.

Offgas Analysis and Pyrolysis Mechanism of Activated Carbon from Bamboo Sawdust by Chemical Activation With KOH

Bamboo sawdust was used as the precursor for the multipurpose use of waste. Offgases released during the activation process of bamboo by KOH were investigated quantitatively and qualitatively by a gas analyzer. TG/DTG curves during the pyrolysis process with different impregnation weight ratios （KOH to bamboo） were obtained by a thermogravimetric analyzer. Pyrolysis mechanism of bamboo was proposed. The results showed that the offgases were composed of CO, NO, SO2 and hydrocarbon with the concentration of 1 372, 37, 86, 215 mg/L, respectively. Thermogravimetric analysis indicated that the pyrolytic process mainly experienced two steps. The first was the low temperature activation step （lower than 300 ℃）, which was the pre-activation and induction period. The second was the high temperature activation step（higher than 550 ℃）, which was a radial activation followed by pore production. The second process was the key to control the pore distribution of the final product.

Control on Crystal Forms of Ultrafine Barium Carbonate Particles and Study on its Mechanism

Barium carbonate particles were prepared by using homogeneous precipitation method and co-precipitation method respectively. Through adding different crystalline controlling modifiers, Barium carbonate particles in five different shapes including linear, needle-like, pillarlike, sphere-like and dumbbell-like were synthesized. These particles were characterized by SEM and XRD, and their synthetic mechanism was discussed in this paper.

Understanding of the sodium storage mechanism in hard carbon anodes

Hard carbon has been regarded as the most promising anode material for sodiumion batteries(SIBs)due to its low cost,high reversible capacity,and low working potential.However,the uncertain sodium storage mechanism hinders the rational design and synthesis of high-performance hard carbon anode materials for practical SIBs.During the past decades,tremendous efforts have been put to stimulate the development of hard carbon materials.In this review,we discuss the recent progress of the study on the sodium storage mechanism of hard carbon anodes,and the effective strategies to improve their sodium storage performance have been summarized.It is anticipated that hard carbon anodes with high electrochemical properties will be inspired and fabricated for large-scale energy storage applications.

Micro Model of Carbon Fiber/Cyanate Ester Composites and Analysis of Machining Damage Mechanism

Machining damage occurs on the surface of carbon fiber reinforced polymer (CFRP) composites during processing. In the current simulation model of CFRP, the initial defects on the carbon fiber and the periodic random distribution of the reinforcement phase in the matrix are not considered in detail, which makes the characteristics of the cutting model significantly different from the actual processing conditions. In this paper, a novel three-phase model of carbon fiber/cyanate ester composites is proposed to simulate the machining damage of the composites. The periodic random distribution of the carbon fiber reinforced phase in the matrix was realized using a double perturbation algorithm. To achieve the stochastic distribution of the strength of a single carbon fiber, a novel method that combines the Weibull intensity distribution theory with the Monte Carlo method is presented. The mechanical properties of the cyanate matrix were characterized by fitting the stress-strain curves, and the cohesive zone model was employed to simulate the interface. Based on the model, the machining damage mechanism of the composites was revealed using finite element simulations and by conducting a theoretical analysis. Furthermore, the milling surfaces of the composites were observed using a scanning electron microscope, to verify the accuracy of the simulation results. In this study, the simulations and theoretical analysis of the carbon fiber/cyanate ester composite processing were carried out based on a novel three-phase model, which revealed the material failure and machining damage mechanism more accurately.

Topography,structure,and formation kinetic mechanism of carbon deposited onto nickel in the temperature range from 400 to 850°C

The carbon deposition behavior on nickel particles was observed within the temperature range from 400 to 800°C in a pure methane atmosphere. The topography, properties, and molecular structure of the deposited carbon were investigated using field-emission scanning electron microscopy (FESEM), temperature-programmed oxidation (TPO) technology, X-ray diffraction (XRD), and Raman spectroscopy. The deposited carbon is present in the form of a film at 400-450°C, as fibers at 500-600°C, and as particles at 650-800°C. In addition, the structure of the deposited carbon becomes more ordered at higher temperatures because both the TPO peak temperature of deposited carbon and the Raman shift of the G band increase with the increase in experimental temperature, whereas the intensity ratio between the D bands and the G band decreases. An interesting observation is that the carbon deposition rate is suppressed in the medium-temperature range (M-T range) and the corresponding kinetic mechanism changes. Correspondingly, the FWHM of the G and D1 bands in the Raman spectrum reaches a maximum and the intensities of the D2, D3, and D4 bands decrease to low limits in the M-T range. These results indicate that carbon structure parameters exhibit two different tendencies with respect to varying temperature. Both of the two group parameters change dramatically as a peak function with increasing reaction temperature within the M-T range.

Kinetics and Mechanism of Decomposition of Nano-sized Calcium Carbonate under Non-isothermal Condition

Experiments on thermal decomposition of nano-sized calcium carbonate were carried out in a thermo-gravimetric analyzer under non-isothermal condition of different heating rates (5 to 20K·min-1). The Coats and Redfern's equation was used to determine the apparent activation energy and the pre-exponential factors. The mechanism of thermal decomposition was evaluated using the master plots, Coats and Redfern's equation and the kinetic compensation law. It was found that the thermal decomposition property of nano-sized calcium carbonate was different from that of bulk calcite. Nano-sized calcium carbonate began to decompose at 640℃, which was 180℃lower than the reported value for calcite. The experimental results of kinetics were compatible with the mechanism of one-dimensional phase boundary movement. The apparent activation energy of nano-sized calcium carbonate was estimated to be 151kJ·mol-1 while the literature value for normal calcite was approximately 200kJ·mol-1. The order of magnitude of pre-exponential factors was estimated to be 10~9 s-1.

Losses of Soil Organic Carbon and Nitrogen and Their Mechanisms in the Desertification Process of Sandy Farmlands inHorqin Sandy Land

Soil organic carbon(SOC)and total nitrogen(N)concentrations from bulk soils and soil particle size fractions in the different extent of desertified farmlands(potential, light, medium, severe, and most severe desertified farmlands)were examined to quantitatively elucidate losses of carbon and nitrogen and its mechanisms in the desertification process. Particle size fractions(2 -0.1 mm, 0.1 - 0.05 mm, <0.05 mm)were obtained by granulometric wet sieving from 30 sandy soils(0 - 15cm depth)of different desertified extent. It was shown that soil physical stability index(St)in most severe desertified farmlands was 5 -7% and St in other farmlands was less than 5 %, which contributed to very low soil organic matter content. This was the intrinsic cause that sandy farmlands in Horqin sandy land was subject to risk of desertification. Desertification resulted in considerable losses of SOC and N. Regression analysis indicated that SOC and N content reduced 0.169 g kg-1 and 0.0215 g kg-1 respectively with one percent loss of soil silt and clay content. Losses of SOC and N were mostly the removal of fine particle size fractions(silt and clay, and a less extent very fine sand)from the farmlands by wind erosion, which were rich in organic matter and nutrients, as well as the depletion of organic C and N associated with coarse particles(>0. 05 mm)in desertification process. The concentrations of C and N associated with sand(2 - 0.1 mm and 0.1 - 0.05 mm)significantly decreased with increase of desertified extent. Silt and clay associated C and N concentrations, however, were less changed, and in contrast, were higher in soils under most severe desertified extent than in soils under potential and severe desertified extent. The percentage of distribution in sand(>0.05 mm)associated C and N significantly increased with increase of desertified extent, suggesting that stability of SOC decreased in the desertification process.