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Coarse-grained model for perfluorocarbons and phase equilibrium simulation of perfluorocarbons/CO2 mixtures / Qiu Du in Industrial & engineering chemistry research, Vol. 49 N° 17 (Septembre 1, 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 17 (Septembre 1, 2010) . - pp 8271–8278 Titre : Coarse-grained model for perfluorocarbons and phase equilibrium simulation of perfluorocarbons/CO2 mixtures Type de document : texte imprimé Auteurs : Qiu Du, Auteur ; Zhen Yang, Auteur ; Nannan Yang, Auteur Année de publication : 2010 Article en page(s) : pp 8271–8278 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Perfluorocarbons  Phase  equilibrium. Résumé : A coarse-grained (CG) model for perfluorocarbons (PFCs) with arbitrary chain length has been established in this work. The construction of the CG model is based on the all-atomic (AA) simulation results and the thermodynamics experimental data. The intramolecular parameters are obtained through reproducing the intramolecular bond and angle distributions from AA simulations. The intermolecular parameters are determined by fitting the experimental bulk densities and surface tensions. Comparison between the CG and AA simulations has confirmed that the CG model can reasonably represent the structure behavior of PFCs. Furthermore, the CG model has been also extended to simulate the vapor−liquid phase equilibria for the mixture of PFCs and carbon dioxide by using the Gibbs ensemble Monte Carlo (GEMC) method. As compared with the experimental data, the GEMC simulation based on the CG model satisfactorily reproduces the mixture phase equilibria. The developed CG model will be useful in simulating the self-assembly of PFC-based surfactants/blockpolymers in supercritical carbon dioxide fluid. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100935u [article] Coarse-grained model for perfluorocarbons and phase equilibrium simulation of perfluorocarbons/CO2 mixtures [texte imprimé] / Qiu Du, Auteur ; Zhen Yang, Auteur ; Nannan Yang, Auteur . - 2010 . - pp 8271–8278. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 17 (Septembre 1, 2010) . - pp 8271–8278 Mots-clés : Perfluorocarbons  Phase  equilibrium. Résumé : A coarse-grained (CG) model for perfluorocarbons (PFCs) with arbitrary chain length has been established in this work. The construction of the CG model is based on the all-atomic (AA) simulation results and the thermodynamics experimental data. The intramolecular parameters are obtained through reproducing the intramolecular bond and angle distributions from AA simulations. The intermolecular parameters are determined by fitting the experimental bulk densities and surface tensions. Comparison between the CG and AA simulations has confirmed that the CG model can reasonably represent the structure behavior of PFCs. Furthermore, the CG model has been also extended to simulate the vapor−liquid phase equilibria for the mixture of PFCs and carbon dioxide by using the Gibbs ensemble Monte Carlo (GEMC) method. As compared with the experimental data, the GEMC simulation based on the CG model satisfactorily reproduces the mixture phase equilibria. The developed CG model will be useful in simulating the self-assembly of PFC-based surfactants/blockpolymers in supercritical carbon dioxide fluid. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100935u

Crossover volume translation soave – redlich – kwong equation of state for fluids / Xin-Hao Xu in Industrial & engineering chemistry research, Vol. 51 N° 18 (Mai 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 18 (Mai 2012) . - pp. 6580-6585 Titre : Crossover volume translation soave – redlich – kwong equation of state for fluids Type de document : texte imprimé Auteurs : Xin-Hao Xu, Auteur ; Yuan-Yuan Duan, Auteur ; Zhen Yang, Auteur Année de publication : 2012 Article en page(s) : pp. 6580-6585 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Thermodynamic  properties  Equations  of  state Résumé : The crossover method can be used in the classical equations of state (EOSs) to study the singular behavior of fluids in the critical region. However, this usually involves introducing additional system-dependent parameters and changing the values of classical parameters in the EOS with curve fits that require large amounts of experimental data. This work presents a crossover volume translation Soave-Redlich-Kwong (SRK) equation of state with unchanged classical parameters and crossover parameters either set as constants or determined solely by the critical compressibility factor. This EOS is used to describe the VLE and ppT data of 16 fluids (n-alkanes from methane to hexane, Ar, N2, O2 CO2, CO, H2S, SO2, R22, R125, and R245fa) to show that the crossover volume translation SRK EOS can accurately predict experimental data both far from and near the critical point. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25867308 [article] Crossover volume translation soave – redlich – kwong equation of state for fluids [texte imprimé] / Xin-Hao Xu, Auteur ; Yuan-Yuan Duan, Auteur ; Zhen Yang, Auteur . - 2012 . - pp. 6580-6585. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 18 (Mai 2012) . - pp. 6580-6585 Mots-clés : Thermodynamic  properties  Equations  of  state Résumé : The crossover method can be used in the classical equations of state (EOSs) to study the singular behavior of fluids in the critical region. However, this usually involves introducing additional system-dependent parameters and changing the values of classical parameters in the EOS with curve fits that require large amounts of experimental data. This work presents a crossover volume translation Soave-Redlich-Kwong (SRK) equation of state with unchanged classical parameters and crossover parameters either set as constants or determined solely by the critical compressibility factor. This EOS is used to describe the VLE and ppT data of 16 fluids (n-alkanes from methane to hexane, Ar, N2, O2 CO2, CO, H2S, SO2, R22, R125, and R245fa) to show that the crossover volume translation SRK EOS can accurately predict experimental data both far from and near the critical point. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25867308

Effects of macromolecular compatibilizers containing epoxy groups on the properties of linear low - density polyethylene / magnesium hydroxide composites / Zhen Yang in Industrial & engineering chemistry research, Vol. 49 N° 14 (Juillet 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 14 (Juillet 2010) . - pp.6291–6301 Titre : Effects of macromolecular compatibilizers containing epoxy groups on the properties of linear low - density polyethylene / magnesium hydroxide composites Type de document : texte imprimé Auteurs : Zhen Yang, Auteur ; Chengang Zhou, Auteur ; Jun Cai, Auteur Année de publication : 2010 Article en page(s) : pp.6291–6301 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Macromolecular  Hydroxide Résumé : The effects of two kinds of macromolecular compatibilizers, poly(ethylene-co-glycidyl methacrylate) (PE-co-PGMA) and poly(ethylene-co-methyl acrylate-co-glycidyl methacrylate) (PE-co-PMA-co-PGMA), both containing epoxy groups, on the properties of linear low-density polyethylene (LLDPE)/magnesium hydroxide (MH) composites were studied in this work. On the basis of the experimental results from the mechanical test, thermal stability analysis, and scanning electron microscopy (SEM) observation, both PE-co-PGMA and PE-co-PMA-co-PGMA were demonstrated to be efficient compatibilizers. In order to investigate the compatibilization mechanism, further characterization by particle size and a particle size distribution analyzer, SEM-energy dispersive X-ray spectroscopy (EDX), and attenuated total reflection-Fourier transform infrared (ATR-FTIR) were carried out, respectively. It was found that the epoxy groups on the compatibilizers played a very important role in modification of the LLDPE/MH system. The compatibilizers conglutinated tightly on the surface of MH though ring-open reactions between the epoxy group and hydroxyl of MH; furthermore, the long organic chains of compatibilizers entwisted with LLDPE through van der Waals force. The fracture morphology observation of LLDPE/MH composites also showed that MH particles were closely united with polymer matrix through the compatibilizers. Therefore, the compatibility between MH and LLDPE was enhanced, which improved the final performances of the LLDPE/MH composites further. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100610j [article] Effects of macromolecular compatibilizers containing epoxy groups on the properties of linear low - density polyethylene / magnesium hydroxide composites [texte imprimé] / Zhen Yang, Auteur ; Chengang Zhou, Auteur ; Jun Cai, Auteur . - 2010 . - pp.6291–6301. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 14 (Juillet 2010) . - pp.6291–6301 Mots-clés : Macromolecular  Hydroxide Résumé : The effects of two kinds of macromolecular compatibilizers, poly(ethylene-co-glycidyl methacrylate) (PE-co-PGMA) and poly(ethylene-co-methyl acrylate-co-glycidyl methacrylate) (PE-co-PMA-co-PGMA), both containing epoxy groups, on the properties of linear low-density polyethylene (LLDPE)/magnesium hydroxide (MH) composites were studied in this work. On the basis of the experimental results from the mechanical test, thermal stability analysis, and scanning electron microscopy (SEM) observation, both PE-co-PGMA and PE-co-PMA-co-PGMA were demonstrated to be efficient compatibilizers. In order to investigate the compatibilization mechanism, further characterization by particle size and a particle size distribution analyzer, SEM-energy dispersive X-ray spectroscopy (EDX), and attenuated total reflection-Fourier transform infrared (ATR-FTIR) were carried out, respectively. It was found that the epoxy groups on the compatibilizers played a very important role in modification of the LLDPE/MH system. The compatibilizers conglutinated tightly on the surface of MH though ring-open reactions between the epoxy group and hydroxyl of MH; furthermore, the long organic chains of compatibilizers entwisted with LLDPE through van der Waals force. The fracture morphology observation of LLDPE/MH composites also showed that MH particles were closely united with polymer matrix through the compatibilizers. Therefore, the compatibility between MH and LLDPE was enhanced, which improved the final performances of the LLDPE/MH composites further. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100610j

Fast degradation and biodegradability improvement of reactive brilliant red X - 3B by the cobalt(II) / bicarbonate / hydrogen peroxide system / Zhen Yang in Industrial & engineering chemistry research, Vol. 51 N° 34 (Août 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 34 (Août 2012) . - pp. 11104-11111 Titre : Fast degradation and biodegradability improvement of reactive brilliant red X - 3B by the cobalt(II) / bicarbonate / hydrogen peroxide system Type de document : texte imprimé Auteurs : Zhen Yang, Auteur ; Hong Wang, Auteur ; Min Chen, Auteur Année de publication : 2012 Article en page(s) : pp. 11104-11111 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Hydrogen  peroxide  Biodegradability Résumé : The cobalt(II)-bicacbonate (HCO3―) complex is a very efficient catalyst for organic dye decolorization with H2O2 as an oxidant, but its mineralization degree is very low. One interesting alternative is the combination of the system with a subsequent biological step. With the aim of employing the Co2+-HCO3― system as a pretreatment method to dye wastewater, a typical azo dye, reactive brilliant red X-3B (X-3B), was selected as the model compound, and the biodegradability enhancement of the dye was investigated. The results showed that X-3B was effectively degraded by the Co2+-HCO3― system under various mild conditions, and the BOD5/COD ratio of the dye solution could markedly increase from 0.046 to higher than 0.46. The effluent treatment by the system was efficiently post-treated in a batch biological reactor with the COD removal around 44% after 8 h aeration, while a little decrease of the COD value of the raw solution was observed. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26299435 [article] Fast degradation and biodegradability improvement of reactive brilliant red X - 3B by the cobalt(II) / bicarbonate / hydrogen peroxide system [texte imprimé] / Zhen Yang, Auteur ; Hong Wang, Auteur ; Min Chen, Auteur . - 2012 . - pp. 11104-11111. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 34 (Août 2012) . - pp. 11104-11111 Mots-clés : Hydrogen  peroxide  Biodegradability Résumé : The cobalt(II)-bicacbonate (HCO3―) complex is a very efficient catalyst for organic dye decolorization with H2O2 as an oxidant, but its mineralization degree is very low. One interesting alternative is the combination of the system with a subsequent biological step. With the aim of employing the Co2+-HCO3― system as a pretreatment method to dye wastewater, a typical azo dye, reactive brilliant red X-3B (X-3B), was selected as the model compound, and the biodegradability enhancement of the dye was investigated. The results showed that X-3B was effectively degraded by the Co2+-HCO3― system under various mild conditions, and the BOD5/COD ratio of the dye solution could markedly increase from 0.046 to higher than 0.46. The effluent treatment by the system was efficiently post-treated in a batch biological reactor with the COD removal around 44% after 8 h aeration, while a little decrease of the COD value of the raw solution was observed. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26299435

Improvement of the compatibilization of high - impact polystyrene / magnesium hydroxide composites with partially sulfonated polystyrene as macromolecular compatibilizers / Zhen Yang in Industrial & engineering chemistry research, Vol. 51 N° 27 (Juillet 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 27 (Juillet 2012) . - pp. 9204-9212 Titre : Improvement of the compatibilization of high - impact polystyrene / magnesium hydroxide composites with partially sulfonated polystyrene as macromolecular compatibilizers Type de document : texte imprimé Auteurs : Zhen Yang, Auteur ; Chengang Zhou, Auteur ; Hu Yang, Auteur Année de publication : 2012 Article en page(s) : pp. 9204-9212 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Composite  material Résumé : The partially sulfonated polystyrene (SPS) is a very simple and easily prepared material. In this work, SPS was used for the first time as a macromolecular compatibilizer to improve the compatibilization of high-impact polystyrene (HIPS)/ magnesium hydroxide (MH) composites by self-compatibilization technology. The compatibilization effects of SPS were systematically studied by mechanical performance tests, limiting oxygen index (LOI) measurements, thermal stability analyses, and scanning electron microscopy (SEM) observation. On the basis of these experimental results, SPS was proven efficient to enhance the compatibilization of the HIPS/MH composites due to the coupling effects. The sulfonic groups of SPS could anchor onto the surface of MH particles through interaction with hydroxyl groups of MH. Meanwhile, the long alkyl chains of SPS readily entwisted with HIPS matrix. Besides, the effects of both the sulfonation degree and the content of SPS on the performance of HIPS/MH composites were investigated also. In order to obtain the best overall final performance, both of the aforementioned parameters should be controlled in a suitable range. The optimal condition in this study was 3―4.5 wt % of SPS with sulfonation degree of 24.8―35.5% in the composites. Furthermore, compared with styrene-butadiene-styrene block copolymer (SBS), a commercial compatibilizer widely used in HIPS materials, SPS exhibited better compatibilization effects but lower cost. Therefore, it could be concluded that SPS was applicable as a cost-effective compatibilizer in HIPS/MH composites. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26132255 [article] Improvement of the compatibilization of high - impact polystyrene / magnesium hydroxide composites with partially sulfonated polystyrene as macromolecular compatibilizers [texte imprimé] / Zhen Yang, Auteur ; Chengang Zhou, Auteur ; Hu Yang, Auteur . - 2012 . - pp. 9204-9212. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 27 (Juillet 2012) . - pp. 9204-9212 Mots-clés : Composite  material Résumé : The partially sulfonated polystyrene (SPS) is a very simple and easily prepared material. In this work, SPS was used for the first time as a macromolecular compatibilizer to improve the compatibilization of high-impact polystyrene (HIPS)/ magnesium hydroxide (MH) composites by self-compatibilization technology. The compatibilization effects of SPS were systematically studied by mechanical performance tests, limiting oxygen index (LOI) measurements, thermal stability analyses, and scanning electron microscopy (SEM) observation. On the basis of these experimental results, SPS was proven efficient to enhance the compatibilization of the HIPS/MH composites due to the coupling effects. The sulfonic groups of SPS could anchor onto the surface of MH particles through interaction with hydroxyl groups of MH. Meanwhile, the long alkyl chains of SPS readily entwisted with HIPS matrix. Besides, the effects of both the sulfonation degree and the content of SPS on the performance of HIPS/MH composites were investigated also. In order to obtain the best overall final performance, both of the aforementioned parameters should be controlled in a suitable range. The optimal condition in this study was 3―4.5 wt % of SPS with sulfonation degree of 24.8―35.5% in the composites. Furthermore, compared with styrene-butadiene-styrene block copolymer (SBS), a commercial compatibilizer widely used in HIPS materials, SPS exhibited better compatibilization effects but lower cost. Therefore, it could be concluded that SPS was applicable as a cost-effective compatibilizer in HIPS/MH composites. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26132255

Melting of phase change materials with volume change in metal foams / Zhen Yang in Journal of heat transfer, Vol. 132 N° 6 (Juin 2010) 

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Selective degradation of orange II with the cobalt (II) – bicarbonate – hydrogen peroxide system / Xuejun Long in Industrial & engineering chemistry research, Vol. 51 N° 37 (Septembre 2012) 

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Visualization of two-phase flows in nanofluid oscillating heat pipes / Qi-Ming Li in Journal of heat transfer, Vol. 133 N° 5 (Mai 2011) 

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