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description Publicationkeyboard_double_arrow_right Article 2021Science Publishing Group Authors: Ihor Petrovich Zasukha;Ihor Petrovich Zasukha;The search of optimal compositions for different kinds of coal (lignite and hard coals) with the slam of lean coal for briquettes production was done. Some cheap and non-toxic binders for increasing mechanic stability and water resistance of coal-slam briquettes were experienced. Tree best kinds of binders from coke-chemical industry wastes for improving the properties of coal briquettes were chosen. The main technological parameters of coal briquetting without a binder additive - humidity, size of the pressed coal (dried), pressing pressure, drying temperature and pressing duration are in a certain relationship. To obtain a given briquette strength when changing one of the parameters, it is necessary to change another or several parameters. The dependence of the mechanical strength of briquettes on each individual parameter is often extreme. The value of the parameter at which the maximum strength of the briquettes is obtained is taken as optimal. For coals with good briquetting properties, this extreme dependence of the mechanical strength on individual briquetting parameters is more pronounced, especially for the bending and compressive strength of briquettes. Therefore, in the production of briquettes, an important element in the composition of the coal composition is the binder. The article discusses the search for a binder for the production of fuel briquettes using various grades of coals based on local raw materials.
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For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
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For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Other literature type , Article , Preprint 2019 SwitzerlandAmerican Physical Society (APS) Authors: Deb Sankar De; Marco Krummenacher; Bastian Schaefer; Stefan Goedecker;Deb Sankar De; Marco Krummenacher; Bastian Schaefer; Stefan Goedecker;Finding complex reaction and transformation pathways, involving many intermediate states, is in general not possible on the DFT level with existing simulation methods due to the very large number of required energy and force evaluations. This is due to a large extent to the fact that for complex reactions, it is not possible to determine which atom in the educt is mapped onto which atom in the product. Trying out all possible atomic index mappings is not feasible because of the factorial increase in the number of possible mappings. By using a penalty function that is invariant under index permutations, we can bias the potential energy surface in such a way that it obtains the characteristics of a structure seeker whose global minimum is the product. By performing a Minima Hopping based global optimization on this biased potential energy surface we can rapidly find intermediate states that lead into the global minimum. Based on this information we can then extract the full reaction pathway. We first demonstrate for a benchmark system, namely LJ38 that our method allows to preferentially find intermediate states that are relevant for the lowest energy reaction pathway and that we, therefore, need a much smaller number of intermediate states than previous methods to find the lowest energy reaction pathway. Finally, we apply the method to two real systems, C60 and C20H20 and show that the found reaction pathway contains valuable information on how the system can be synthesized.
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You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.1103/physrevlett.123.206102&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu6 citations 6 popularity Top 10% influence Average impulse Average Powered by BIP!
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For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article , Other literature type 2019Elsevier BV Authors: Shiu Lun Au Yeung; Tai Hing Lam;Shiu Lun Au Yeung; Tai Hing Lam;BACKGROUND: Moderate alcohol intake has been associated with reduced cardiovascular risk in many studies, in comparison with abstinence or with heavier drinking. Studies in east Asia can help determine whether these associations are causal, since two common genetic variants greatly affect alcohol drinking patterns. We used these two variants to assess the relationships between cardiovascular risk and genotype-predicted mean alcohol intake in men, contrasting the findings in men with those in women (few of whom drink). METHODS: The prospective China Kadoorie Biobank enrolled 512 715 adults between June 25, 2004, and July 15, 2008, from ten areas of China, recording alcohol use and other characteristics. It followed them for about 10 years (until Jan 1, 2017), monitoring cardiovascular disease (including ischaemic stroke, intracerebral haemorrhage, and myocardial infarction) by linkage with morbidity and mortality registries and electronic hospital records. 161 498 participants were genotyped for two variants that alter alcohol metabolism, ALDH2-rs671 and ADH1B-rs1229984. Adjusted Cox regression was used to obtain the relative risks associating disease incidence with self-reported drinking patterns (conventional epidemiology) or with genotype-predicted mean male alcohol intake (genetic epidemiology—ie, Mendelian randomisation), with stratification by study area to control for variation between areas in disease rates and in genotype-predicted intake. FINDINGS: 33% (69 897/210 205) of men reported drinking alcohol in most weeks, mainly as spirits, compared with only 2% (6245/302 510) of women. Among men, conventional epidemiology showed that self-reported alcohol intake had U-shaped associations with the incidence of ischaemic stroke (n=14 930), intracerebral haemorrhage (n=3496), and acute myocardial infarction (n=2958); men who reported drinking about 100 g of alcohol per week (one to two drinks per day) had lower risks of all three diseases than non-drinkers or heavier drinkers. In contrast, although genotype-predicted mean male alcohol intake varied widely (from 4 to 256 g per week—ie, near zero to about four drinks per day), it did not have any U-shaped associations with risk. For stroke, genotype-predicted mean alcohol intake had a continuously positive log-linear association with risk, which was stronger for intracerebral haemorrhage (relative risk [RR] per 280 g per week 1·58, 95% CI 1·36–1·84, p<0·0001) than for ischaemic stroke (1·27, 1·13–1·43, p=0·0001). For myocardial infarction, however, genotype-predicted mean alcohol intake was not significantly associated with risk (RR per 280 g per week 0·96, 95% CI 0·78–1·18, p=0·69). Usual alcohol intake in current drinkers and genotype-predicted alcohol intake in all men had similarly strong positive associations with systolic blood pressure (each p<0·0001). Among women, few drank and the studied genotypes did not predict high mean alcohol intake and were not positively associated with blood pressure, stroke, or myocardial infarction. INTERPRETATION: Genetic epidemiology shows that the apparently protective effects of moderate alcohol intake against stroke are largely non-causal. Alcohol consumption uniformly increases blood pressure and stroke risk, and appears in this one study to have little net effect on the risk of myocardial infarction. FUNDING: Chinese Ministry of Science and Technology, Kadoorie Charitable Foundation, National Natural Science Foundation of China, British Heart Foundation, Cancer Research UK, GlaxoSmithKline, Medical Research Council, and Wellcome Trust.
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For further information contact us at helpdesk@openaire.eu186 citations 186 popularity Top 1% influence Top 10% impulse Top 0.1% Powered by BIP!
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
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For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2020MDPI AG Authors: Kunio Shimada; Hiroshige Kikura; Ryo Ikeda; Hideharu Takahashi;Kunio Shimada; Hiroshige Kikura; Ryo Ikeda; Hideharu Takahashi;doi: 10.3390/en13246658
Rubber involving magnetic compound fluid (MCF) and TiO2 is effective in dye-sensitized solar cells (DSSCs) to create large efficacy. Wearable and portable solar cells made of MCF rubber are the most desirable as soft materials in robots or flexible devices, and they are further desirable because they have self-generated power and power supply with sensing. Therefore, we investigated the effect of TiO2 catalysts on the photovoltaic effect of MCF rubber DSSCs under large tension and compression. The characteristics of the built-in electricity and photoelectricity were clarified experimentally. The experimental results were explained by a chemical–photovoltaic mechanism involving the behavior of dye, electrolytes, water, and rubber molecules, as well as a catalytic effect of the metal component of the MCF on Ni, Fe3O4, and TiO2. Once we are able to produce solar cells that have large tension and compression, the present experimental results and the model of the chemical–photovoltaic mechanism will be of great interest.
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You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.3390/en13246658&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu1 citations 1 popularity Average influence Average impulse Average Powered by BIP!
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.3390/en13246658&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2020MDPI AG Chih-Jer Lin; Xiao-Yi Su; Chi-Hsien Hu; Bo-Lin Jian; Li-Wei Wu; Her-Terng Yau;doi: 10.3390/en13040949
Thermal error is one of the main reasons for the loss of accuracy in lathe machining. In this study, a thermal deformation compensation model is presented that can reduce the influence of spindle thermal error on machining accuracy. The method used involves the collection of temperature data from the front and rear spindle bearings by means of embedded sensors in the bearing housings. Room temperature data were also collected as well as the thermal elongation of the main shaft. The data were used in a linear regression model to establish a robust model with strong predictive capability. Three methods were used: (1) Comsol was used for finite element analysis and the results were compared with actual measured temperatures. (2) This method involved the adjustment of the parameters of the linear regression model using the indicators of the coefficient of determination, root mean square error, mean square error, and mean absolute error, to find the best parameters for a spindle thermal displacement model. (3) The third method used system recognition to determine similarity to actual data by dividing the model into rise time and stable time. The rise time was controlled to explore the accuracy of prediction of the model at different intervals. The experimental results show that the actual measured temperatures were very close to those obtained in the Comsol analysis. The traditional model calculates prediction error values within single intervals, and so the model was divided to give rise time and stable time. The experimental results showed two error intervals, 19µm in the rise time and 15µm in the stable time, and these findings allowed the machining accuracy to be enhanced.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.3390/en13040949&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu16 citations 16 popularity Top 10% influence Average impulse Top 10% Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.3390/en13040949&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2019 DenmarkMDPI AG WTWTAuthors: Karunakaran Venkatesan; Uma Govindarajan; Padmanathan Kasinathan; Sanjeevikumar Padmanaban; +2 AuthorsKarunakaran Venkatesan; Uma Govindarajan; Padmanathan Kasinathan; Sanjeevikumar Padmanaban; Jens Bo Holm-Nielsen; Zbigniew Leonowicz;doi: 10.3390/en12163047
feeder of 110/22 KV Vagarai Substation of TANTRANSCO in Palani of Tamilnadu in India was gathered, studied for the entire year of 2018, and utilized in this paper. The proposed strategy is the hybridization of two algorithms called Radial Basis Function Neural Network (RBFNN) and Oppositional Elephant Herding Optimization (OEHO) named the RBFNOEHO technique. With the help of RBFNN, the continuous load demand required for the HRES and be tracked. OEHO is used to optimize a perfect combination of HRES with the predicted load demand. The aim of the proposed hybrid RBFNOEHO is to study the cost comparison of the HRES system with the existing conventional base method, energy storage method (ESS) with batteries and with HOMER. The proposed Hybrid RBFNOEHO technique is evaluated by comparing it with the other techniques This work presents an economic analysis of a hybrid renewable energy source (HRES) integrated with an energy storage system (ESS) using batteries with a new proposed strategy. Here, the HRES system comprises wind turbines (WT) and a photovoltaic (PV) system. The hybrid WT, PV and energy storage system with battery offer several benefits, in particular, high wind generation utilization rate, and optimal generation for meeting supply-demand gaps. The real recorded data of various parameters of a 22 KV hybrid &lsquo it is found that the proposed method yields a more optimal solution than the other techniques. Regen&rsquo
Energies arrow_drop_down EnergiesOther literature type . Article . 2019VBN; Aalborg University Research PortalArticle . 2019add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.3390/en12163047&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu4 citations 4 popularity Top 10% influence Average impulse Average Powered by BIP!
more_vert Energies arrow_drop_down EnergiesOther literature type . Article . 2019VBN; Aalborg University Research PortalArticle . 2019add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.3390/en12163047&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2019National Library of Serbia Xiao Zhao; Yigang Liu; Jian Zou; Qiuxia Wang; Hao Liu; Hua Zhang; Hui Jin;The supercritical water oxidation is a significant way for the waste disposal. The diffusion of the oxygen in the water at the infinite dilution is simulated at 300 K and 1 atm, and 650 K, 673 K, 773 K, 873 K, 973 K, and 250 atm with the molecular dynamics software. The mean squared displacement method is used to calculate the diffusion coefficient. At 300 K, 1 atm, our calculation gives 0.20 ? 10?8 m2/s, which is very near to three empirical equations. When the condition is beyond the critical point, these empirical equations lost their accuracy, and only Kawasaki-Oppenheim equation can be compared to our calculation results. At supercritical conditions, we illustrate the diffusion coefficients with the Arrhenius equation and the activation energy is 22.54 kJ/mol.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.2298/tsci180623093z&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu5 citations 5 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.2298/tsci180623093z&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2020Universitas Islam Negeri Alauddin Makassar Authors: Mohammad Arfi Setiawan; Brilian Gema Morentera;Mohammad Arfi Setiawan; Brilian Gema Morentera;Biodiesel is synthesized from the trans-esterification reaction of vegetable oil and alcohol using a catalyst such as acids, bases or enzymes. The acid catalyst that is often used is sulfuric acid; H 2 SO 4 , and HCl while most of base catalysts are NaOH and KOH. The aim of this study is to determine the effect of carbon derived from sugar heating in the synthesis of biodiesel with a sulfuric acid catalyst; H 2 SO 4 . Trans-esterification reaction of Jatropha oil and methanol with sulfuric acid catalyst was done with oil and methanol at 1:9 ratio. The results showed that (1) the physical properties of the biodiesel was synthesized with carbon-H 2 SO 4 has a difference with physical properties the biodiesel was synthesized by sulfuric acid (2) carbon-H 2 SO 4 was used in the trans-esterification reaction of Jatropha oil and methanol to produce methyl ester character is the density of 0.889 g / mL, 24.59 cSt viscosity and refractive index of 1.464, (3) methyl ester produced from the reaction of trans-esterification of Jatropha oil and methanol with sulfuric acid catalyst has a character that is a density of 0.882 g / mL, 11.70 cSt viscosity and refractive index of 1.458.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
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For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.24252/al-kimia.v8i1.6368&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2021MDPI AG NSERCNSERCManh-Kien Tran; Andre DaCosta; Anosh Mevawalla; Satyam Panchal; Michael Fowler;Lithium-ion (Li-ion) batteries are an important component of energy storage systems used in various applications such as electric vehicles and portable electronics. There are many chemistries of Li-ion battery, but LFP, NMC, LMO, and NCA are four commonly used types. In order for the battery applications to operate safely and effectively, battery modeling is very important. The equivalent circuit model (ECM) is a battery model often used in the battery management system (BMS) to monitor and control Li-ion batteries. In this study, experiments were performed to investigate the performance of three different ECMs (1RC, 2RC, and 1RC with hysteresis) on four Li-ion battery chemistries (LFP, NMC, LMO, and NCA). The results indicated that all three models are usable for the four types of Li-ion chemistries, with low errors. It was also found that the ECMs tend to perform better in dynamic current profiles compared to non-dynamic ones. Overall, the best-performed model for LFP and NCA was the 1RC with hysteresis ECM, while the most suited model for NMC and LMO was the 1RC ECM. The results from this study showed that different ECMs would be suited for different Li-ion battery chemistries, which should be an important factor to be considered in real-world battery and BMS applications.
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For further information contact us at helpdesk@openaire.eu106 citations 106 popularity Top 1% influence Top 10% impulse Top 1% Powered by BIP!
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.3390/batteries7030051&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2020American Chemical Society (ACS) Zhengguang Zhang; Yong Qin; Tongsheng Yi; Zhenjiang You; Zhaobiao Yang;Coalbed is the carrier for coalbed methane (CBM) enrichment and migration. The pore structure characteristics of coal and their main geological controlling factors are critical to the exploration and development of CBM. In this paper, 20 coal samples were collected from eastern Yunnan and western Guizhou, China. Based on vitrinite reflectance, proximate analysis, maceral analysis, and low-temperature N2 adsorption/desorption (LT-N2GA) experiments, the hysteresis coefficient of low-temperature N2 desorption was proposed, the types of pore structure were identified, and the effects of coal facies and rank on the pore structure were revealed. The results show that the Ro,max values of the 20 coal samples are between 0.74 and 3.38%, which belong to medium- and high-rank coal. In the coal macerals, the vitrinite is mainly collodetrinite. The inertinite is dominated by semifusinite, and some coal samples contain exinite. The coal samples investigated can be divided into two types. Type A samples mainly contain open pores, while type B samples are rich in bottle-shaped pores. Compared with type A coal samples, type B samples have the characteristics of smaller total pore volume (TPV), smaller average pore diameter (APD), larger specific surface area (SSA), and larger hysteresis coefficient. The coal samples are located in three regions of different coal facies, including low-level swamp (reed) facies, wetland herbaceous swamp facies, and wet forest swamp facies. The tissue preservation index (TPI) values of most coal samples are less than unity, which indicates that herbaceous plants have absolute dominance in the coal-forming plants in eastern Yunnan and western Guizhou. The maximum vitrinite reflectance (Ro,max), gelification index (GI), TPI, vitrinite content (V), inertinite content (I), Barrett-Joyner-Halenda pore volume (VBJH), Brunauer–Emmett–Teller SSA (SBET), and low-temperature N2 desorption total hysteresis coefficient (Ht) were clustered using the R-type cluster analysis method. It is found that TPI is the main controlling factor of the pore structure of type A coal samples, while the pore structure of type B coal samples are jointly controlled by TPI and coal rank. Type B coal samples are mainly located in Zhuzang and Laochang high-rank coal research areas, while the distribution of type A coal samples is mainly in other medium–high-rank coal research areas. These results will contribute to the exploration and development of CBM and also guide the study of pore structures of other unconventional gas reservoirs.
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For further information contact us at helpdesk@openaire.eu32 citations 32 popularity Top 10% influence Top 10% impulse Top 10% Powered by BIP!
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description Publicationkeyboard_double_arrow_right Article 2021Science Publishing Group Authors: Ihor Petrovich Zasukha;Ihor Petrovich Zasukha;The search of optimal compositions for different kinds of coal (lignite and hard coals) with the slam of lean coal for briquettes production was done. Some cheap and non-toxic binders for increasing mechanic stability and water resistance of coal-slam briquettes were experienced. Tree best kinds of binders from coke-chemical industry wastes for improving the properties of coal briquettes were chosen. The main technological parameters of coal briquetting without a binder additive - humidity, size of the pressed coal (dried), pressing pressure, drying temperature and pressing duration are in a certain relationship. To obtain a given briquette strength when changing one of the parameters, it is necessary to change another or several parameters. The dependence of the mechanical strength of briquettes on each individual parameter is often extreme. The value of the parameter at which the maximum strength of the briquettes is obtained is taken as optimal. For coals with good briquetting properties, this extreme dependence of the mechanical strength on individual briquetting parameters is more pronounced, especially for the bending and compressive strength of briquettes. Therefore, in the production of briquettes, an important element in the composition of the coal composition is the binder. The article discusses the search for a binder for the production of fuel briquettes using various grades of coals based on local raw materials.
add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
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For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
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For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Other literature type , Article , Preprint 2019 SwitzerlandAmerican Physical Society (APS) Authors: Deb Sankar De; Marco Krummenacher; Bastian Schaefer; Stefan Goedecker;Deb Sankar De; Marco Krummenacher; Bastian Schaefer; Stefan Goedecker;Finding complex reaction and transformation pathways, involving many intermediate states, is in general not possible on the DFT level with existing simulation methods due to the very large number of required energy and force evaluations. This is due to a large extent to the fact that for complex reactions, it is not possible to determine which atom in the educt is mapped onto which atom in the product. Trying out all possible atomic index mappings is not feasible because of the factorial increase in the number of possible mappings. By using a penalty function that is invariant under index permutations, we can bias the potential energy surface in such a way that it obtains the characteristics of a structure seeker whose global minimum is the product. By performing a Minima Hopping based global optimization on this biased potential energy surface we can rapidly find intermediate states that lead into the global minimum. Based on this information we can then extract the full reaction pathway. We first demonstrate for a benchmark system, namely LJ38 that our method allows to preferentially find intermediate states that are relevant for the lowest energy reaction pathway and that we, therefore, need a much smaller number of intermediate states than previous methods to find the lowest energy reaction pathway. Finally, we apply the method to two real systems, C60 and C20H20 and show that the found reaction pathway contains valuable information on how the system can be synthesized.
edoc arrow_drop_down add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.1103/physrevlett.123.206102&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu6 citations 6 popularity Top 10% influence Average impulse Average Powered by BIP!
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
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For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article , Other literature type 2019Elsevier BV Authors: Shiu Lun Au Yeung; Tai Hing Lam;Shiu Lun Au Yeung; Tai Hing Lam;BACKGROUND: Moderate alcohol intake has been associated with reduced cardiovascular risk in many studies, in comparison with abstinence or with heavier drinking. Studies in east Asia can help determine whether these associations are causal, since two common genetic variants greatly affect alcohol drinking patterns. We used these two variants to assess the relationships between cardiovascular risk and genotype-predicted mean alcohol intake in men, contrasting the findings in men with those in women (few of whom drink). METHODS: The prospective China Kadoorie Biobank enrolled 512 715 adults between June 25, 2004, and July 15, 2008, from ten areas of China, recording alcohol use and other characteristics. It followed them for about 10 years (until Jan 1, 2017), monitoring cardiovascular disease (including ischaemic stroke, intracerebral haemorrhage, and myocardial infarction) by linkage with morbidity and mortality registries and electronic hospital records. 161 498 participants were genotyped for two variants that alter alcohol metabolism, ALDH2-rs671 and ADH1B-rs1229984. Adjusted Cox regression was used to obtain the relative risks associating disease incidence with self-reported drinking patterns (conventional epidemiology) or with genotype-predicted mean male alcohol intake (genetic epidemiology—ie, Mendelian randomisation), with stratification by study area to control for variation between areas in disease rates and in genotype-predicted intake. FINDINGS: 33% (69 897/210 205) of men reported drinking alcohol in most weeks, mainly as spirits, compared with only 2% (6245/302 510) of women. Among men, conventional epidemiology showed that self-reported alcohol intake had U-shaped associations with the incidence of ischaemic stroke (n=14 930), intracerebral haemorrhage (n=3496), and acute myocardial infarction (n=2958); men who reported drinking about 100 g of alcohol per week (one to two drinks per day) had lower risks of all three diseases than non-drinkers or heavier drinkers. In contrast, although genotype-predicted mean male alcohol intake varied widely (from 4 to 256 g per week—ie, near zero to about four drinks per day), it did not have any U-shaped associations with risk. For stroke, genotype-predicted mean alcohol intake had a continuously positive log-linear association with risk, which was stronger for intracerebral haemorrhage (relative risk [RR] per 280 g per week 1·58, 95% CI 1·36–1·84, p<0·0001) than for ischaemic stroke (1·27, 1·13–1·43, p=0·0001). For myocardial infarction, however, genotype-predicted mean alcohol intake was not significantly associated with risk (RR per 280 g per week 0·96, 95% CI 0·78–1·18, p=0·69). Usual alcohol intake in current drinkers and genotype-predicted alcohol intake in all men had similarly strong positive associations with systolic blood pressure (each p<0·0001). Among women, few drank and the studied genotypes did not predict high mean alcohol intake and were not positively associated with blood pressure, stroke, or myocardial infarction. INTERPRETATION: Genetic epidemiology shows that the apparently protective effects of moderate alcohol intake against stroke are largely non-causal. Alcohol consumption uniformly increases blood pressure and stroke risk, and appears in this one study to have little net effect on the risk of myocardial infarction. FUNDING: Chinese Ministry of Science and Technology, Kadoorie Charitable Foundation, National Natural Science Foundation of China, British Heart Foundation, Cancer Research UK, GlaxoSmithKline, Medical Research Council, and Wellcome Trust.
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