Review
Chemistry, Physical
Bicheng Zhu, Bei Cheng, Jiajie Fan, Wingkei Ho, Jiaguo Yu
Summary: Using semiconductor photocatalysis to convert solar energy into chemical energy is a viable strategy for addressing the energy and environmental crisis. Graphitic carbon nitride (g-C3N4) is a popular 2D photocatalyst with visible light response, low cost, and high stability, but single g-C3N4 photocatalyst has poor performance due to fast recombination of photogenerated electrons and holes. Hybridizing g-C3N4 with other 2D materials to construct 2D/2D heterojunction photocatalysts improves this limitation by offering large contact area and plentiful channels for the migration and separation of photogenerated charge carriers, inheriting the strengths of 2D structure such as high specific surface area and abundant active sites.
Article
Chemistry, Physical
Amir Mehtab, Syed Asim Ali, Pravin P. Ingole, Yuanbing Mao, Saad M. Alshehri, Tokeer Ahmad
Summary: This paper presents a strategy to precisely transfer electrons from MoS2 to g-C3N4 through a Z-scheme manner, resulting in improved catalytic efficiency and enhanced photo/electrochemical performance.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Environmental Sciences
Sandy Maged, Ola M. El-Borady, Hamza El-Hosainy, Maged El-Kemary
Summary: In this study, a ternary composite 2% Ag/2D g-C3N4/g-C3N4 QDs heterojunction photocatalyst was successfully prepared, which exhibited significantly enhanced photocatalytic activity for pollutant degradation. The results also showed that loading Ag NPs on 2D g-C3N4 can enhance charge separation and improve photocatalytic performance.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Applied
Bin Zhang, Xiaoyun Hu, Enzhou Liu, Jun Fan
Summary: The design and construction of heterojunction photocatalysts with staggered energy band structure and appropriate interfacial contact is an effective way to achieve outstanding photocatalytic performance. A novel 2D/2D BiOBr/g-C3N4 heterojunction was successfully obtained by a convenient in situ self-assembly route, showing superior degradation and hydrogen production activity under simulated sunlight irradiation.
CHINESE JOURNAL OF CATALYSIS
(2021)
Article
Energy & Fuels
Guangyu Wu, Qi Liu, Guoyu Tai, Chengwei Zhou, Zhenhua Yan, Jiangang Han, Weinan Xing
Summary: In this study, a novel NSOD/CN van der Waals heterojunction photocatalyst was successfully synthesized to improve the efficiency of photocatalytic hydrogen production under visible light. The photocatalytic hydrogen production reached 1369.5 μmol h-1 g-1, which is 4.25 times higher than pure CN. The improved performance is attributed to the formation of the van der Waals heterojunction between NSOD and CN, which effectively promotes charge separation and electron transfer. The introduction of NSOD also enhances the visible light response of the photocatalyst.
Article
Chemistry, Physical
Ting Song, Linquan Hou, Bei Long, Atif Ali, Guo-Jun Deng
Summary: The research introduced ultrathin Ti3C2 (TiC) nanosheets with excellent conductivity into ultrathin metal-free black phosphorus (BQ)/ultrathin g-C3N4 (UCN) heterojunction to improve photocatalytic H-2 production activity. The optimized composite displayed advantages such as strong interfacial contact and enhanced visible-light capture, leading to accelerated charge transfer and fast separation of photoinduced carriers. The composite exhibited significantly higher photocatalytic activity compared to bulk g-C3N4 (BCN) and UCN, showing great potential for high solar energy utilization in MXene (Ti3C2)-based catalysts.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Engineering, Environmental
Tingyu Yang, Yuanyuan Shao, Jundie Hu, Jiafu Qu, Xiaogang Yang, Fengyi Yang, Chang Ming Li
Summary: In this study, an ultrathin layered 2D/2D heterojunction catalyst ReS2/CCN was successfully constructed, which exhibited excellent photocatalytic performance with a high H-2 evolution rate under visible light irradiation. The efficient charge transport of highly crystalline CCN, the strong visible light harvesting of ReS2 nanoflakes, and the synergistic effect of the ultrathin layered 2D/2D heterojunction are the main reasons for its enhanced performance.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Environmental
Yanhong Wang, Le Gao, Jiaqi Huo, Yawen Li, Weiwei Kang, Chunxiao Zou, Lishan Jia
Summary: In this study, a one-pot in-situ top-down and bottom-up combination strategy was used to construct a novel 0D/1D ordered NiO@La(OH)3 heterostructure derived from NiO@LaNiO3. The NiO@La(OH)3 heterostructure exhibited better charge transport capability compared to its single component and mechanical mixture. Furthermore, NiO@La(OH)3 and g-C3N4 self-assembled into a 0D/1D/2D NiO@La(OH)3/g-C3N4 ternary hierarchical heterostructure photo-catalyst by electrostatic interaction. The synergistic effect of the 0D/1D/2D architecture and ternary heterojunction enhanced the internal separation and interface transmission of photocarriers, resulting in significantly enhanced photocatalytic H2 evolution activity.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Electrochemistry
Boyu Zhang, Dingze Lu, Zhennan Wang, Kiran Kumar Kondamareddy, Min Zhou, Ajit Khosla, Xinyu Zhang, Yuhao Zhang, Qiong Wu, Yimei Zeng, Lihao Xie, Bang Zhao, Jing Li, Tongtong Yang, Huiqing Fan, Wingkei Ho
Summary: Two-dimensional g-C3N4 nanosheets were synthesized through high-temperature calcination. The prepared g-C3N4 was further used to synthesize a series of 2D/0D composites based on g-C3N4/Zn0.5Cd0.5S heterojunction composites with varying amounts of g-C3N4. The study found that appropriate g-C3N4 modification can improve the separation and transfer efficiency of photogenerated carriers and enhance the photocatalytic activity. The introduction of g-C3N4 to form a heterojunction effectively improves the separation and migration of photogenerated charges.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Zul Fiqar, Junnan Tao, Tao Yang, Qinqin Liu, Jie Hu, Hua Tang
Summary: Rational design of heterojunction photocatalysts can effectively enhance the separation efficiency of photoinduced e(-)-h(+) and optimize the photostability of the photocatalytic system. By constructing a 0D/2D heterojunction containing CdS nanoparticles and g-C3N4 nanosheets, an intimate contact interface was ensured for enhancing the photogenerated e(-)-h(+) separation. This study provides a new avenue for designing and constructing effective heterojunction photocatalysts that exhibit superior photocatalytic efficiency and increased photostability.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Physical
Peijie Ma, Xu Zhang, Cong Wang, Zhiwei Wang, Kaiwen Wang, Yibo Feng, Jiaxing Wang, Yadi Zhai, Jiguang Deng, Lihua Wang, Kun Zheng
Summary: The homojunction structure of anchoring CN quantum dots (QDs) onto g-C3N4 nanosheets resulted in a significantly improved photocatalytic efficiency for producing hydrogen peroxide (H2O2). The band alignment and electron-hole separation provided by the homojunction structure, along with the suppressed recombination from QDs, contributed to the enhanced performance. This design could be extended to other materials with specific band alignment for further applications.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Chemistry, Physical
Mohammed A. Bajiri, Khaled Alkanad, Gubran Alnaggar, G. C. Sujay Shekar, Basheer M. Al-Maswari, Mahmood M. S. Abdullah, Amar Al-khawlani, N. K. Lokanath, B. Neppolian, H. S. Bhojya Naik
Summary: This study demonstrates the construction of an effective interphase boundary between two different morphologies of graphitic carbon nitride, leading to significant improvements in photocatalytic and sonophotocatalytic hydrogen evolution reactions. It suggests the possibility of developing intrinsic photocatalysts with different phases or morphology for efficient photocatalytic or sonophotocatalytic applications.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Inorganic & Nuclear
E. Vivek, A. Arulraj, Mohammad Khalid, I. Vetha Potheher
Summary: Hexagonal nickel hydroxide nanosheets were directly grown on layered graphitic carbon nitride surface through a facile hydrothermal route, resulting in Ni(OH)2/g-C3N4 composite material with excellent energy storage properties. The composite exhibited high specific capacitance, excellent cycle stability, and efficient electron transfer and ion diffusion, making it a promising candidate for high-performance supercapacitors.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Jinnan Liang, Xiaohong Yang, Haitao Fu, Xiaoli Ran, Chen Zhao, Xizhong An
Summary: In this study, carbon dots (CDs) were introduced onto graphite carbon nitride (g-C3N4) nanosheets, resulting in improved photocatalytic hydrogen evolution performance. The optimized CDs/g-C3N4 nanocomposites exhibited superior hydrogen evolution rate and apparent quantum efficiency under visible light irradiation. The contribution of CDs to the enhancement of photocatalytic hydrogen evolution was thoroughly discussed through experimental characterization and density functional theory (DFT) calculation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Keng Chen, Huazhang Guo, Jiye Zhang, Liang Wang, Minghong Wu
Summary: This work focuses on the development of a highly efficient photocatalyst for clean hydrogen production. The metal-free 2D/2D boron/g-C3N4 nanosheet heterojunction (B-CN) was designed and synthesized, which showed a hydrogen generation rate 35 times higher than g-C3N4. The tight heterojunction architecture allows for enhanced light absorption, increased carrier concentration, and efficient charge transfer, leading to improved photocatalytic activity.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Materials Science, Ceramics
Chen Wang, Zhifeng Shen, Pengfei Hu, Tao Wang, Xing Zhang, Lidong Liang, Jianguang Bai, Liewei Qiu, Xiaojuan Lai, Xiaowu Yang, Kang Zhang
Summary: Borax-PVA hydrogels with excellent mechanical properties were prepared by physically mixing PVA and borax, forming a three-dimensional structure with boric ester bonds. The hydrogels exhibited reversible gel-sol conversion and self-healing properties, with the best mechanical performance observed at a borax mass fraction of 5%.
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY
(2022)
Article
Engineering, Biomedical
Yan Liu, Xiaodi Wu, Feifan Chen, Hao Li, Tao Wang, Ningning Liu, Kang Sun, Guangdong Zhou, Ke Tao
Summary: In this study, we found that nanoparticle-based photodynamic therapy disrupted the tumor-stroma crosstalk in pancreatic tumor models, leading to persistent inhibition of extracellular matrix secretion and enhanced therapeutic effect. By down-regulating TGF beta signaling pathways, this therapy decreased drug resistance, proliferation, and migration of cancer cells. Furthermore, it inactivated pancreatic stellate cells and hindered ECM secretion. The disruption of tumor-stroma crosstalk also improved tumor penetration in stroma-rich pancreatic tumor models, enhancing subsequent therapy outcomes.
Article
Materials Science, Multidisciplinary
Hongjian Wu, Changjun Xu, Chong Lei, Tao Wang, Yingli Gao, Xiaobing Zhang, Huiye Jin
Summary: The effect of helical electromagnetic stirring on the magnetic field, liquid steel flow, and heat transfer in vertical round billets has been studied by numerical simulation and industrial experiments. The results show that the electromagnetic force drives a rotating flow in the liquid steel, and the flow range and velocity are influenced by the current intensity and frequency.
Article
Chemistry, Analytical
Xiqing Liu, Tao Wang, Yongqing Wang
Summary: In this study, a conversion method and molecular imprinting technology were used to design MIP-based ratiometric fluorescence test papers. The ZnO QDs acted as the background quantum dots and ZIF-8 raw material, while CDs were used as the identification signals. The selective function of the imprinting layer enabled the design of a ZnO@ZIF-8/CDs@MIPs sensor for detecting BPA. The sensor exhibited a fast response time and effective detection in complex environments, with a detection limit of 0.778 nM and a linear range of 0-60 nM.
ANALYTICA CHIMICA ACTA
(2023)
Article
Materials Science, Multidisciplinary
Tao Wang, Xiqing Liu, Hongquan Zhan, Runhua Liao, Yongqing Wang
Summary: Boosting photocatalytic activity through surface plasmon resonance (SPR) effect was demonstrated as an effective approach. In this study, metallic Bi was deposited in situ on the surface of Bi12TiO20 (BTO). The morphology, light properties, crystal structure, and chemical composition of the Bi/BTO composite were analyzed. The Bi/BTO composite showed increased light absorption and smaller electron transfer resistance. The SPR effect of metallic Bi generated hot electrons to promote the production of more active species, and the formed Schottky junction promoted electron separation, resulting in higher photocatalytic activity. The possible photocatalytic mechanism was also proposed for further development of plasmonic photocatalysts.
Article
Chemistry, Multidisciplinary
Liangliang Zhang, Yumeng Liu, Tao Wang, Zhilin Liu, Wei Li, Zhen-An Qiao
Summary: Two-dimensional mesoporous polymers, with the combination of organic polymers, porous materials, and 2D materials, have attracted great attention due to their potential applications in adsorption, catalysis, and energy storage. In this study, a facile multi-dimensional molecular self-assembly strategy was developed for the synthesis of 2D mesoporous polydiaminopyridines (MPDAPs) with tunable pore sizes and high N content. The resulting 2D MPDAPs exhibited excellent catalytic performance and could be transformed into N-doped mesoporous carbon with high CO2 uptake density.
Article
Chemistry, Multidisciplinary
Juntian Fan, Tao Wang, Bishnu P. P. Thapaliya, Meijia Li, Chi-Linh Do-Thanh, Takeshi Kobayashi, Ilja Popovs, Zhenzhen Yang, Sheng Dai
Summary: Researchers have successfully synthesized nitrogen-doped graphyne materials through a mechanochemistry-driven pathway using electron-deficient aromatic nitriles and CaC2 as precursors. The obtained materials exhibit abundant nitrogen content, tunable surface areas, and hierarchical porosity, making them promising for energy storage applications. These materials also demonstrate high capacitance, attractive rate performance, and good long-term stability in supercapacitor-related applications.
Article
Instruments & Instrumentation
Jiacheng Wang, Guangtao Lu, Huijun Song, Tao Wang, Dan Yang
Summary: In this paper, a new method called ISSA-MCSEn is developed to identify the size of early damages in thin plate-like structures. The algorithm combines improved singular spectrum analysis (ISSA) and multiscale cross-sample entropy (MCSEn) to successfully extract the principal components relevant to the damage and reconstruct the components for damage size detection. Experimental results show that the proposed ISSA-MCSEn algorithm has better performance than the SSA-FuzzyEn algorithm in detecting small-size damages. The relationship between the normalized MCSEn and the damages' size is linear and can be used for damage size detection.
SMART MATERIALS AND STRUCTURES
(2023)
Article
Spectroscopy
Xiqing Liu, Le Tian, Runping Ren, Tao Wang, Yongqing Wang
Summary: Developing non-toxic, highly efficient, and selective fluorescence sensors is of great importance. In this study, a novel hollow fluorescence sensor was created using biomass carbon dots (CDs), ZIF-8, and molecularly imprinted polymers (MIPs) through aqueous polymerization. The sensor exhibited fast response time, excellent stability, and high selectivity towards bovine hemoglobin (BHb). Even in complex environments, the hollow fluorescence sensor (H-ZIF-8/CDs@MIPs) demonstrated effective recognition of BHb. This work presents a green and unique approach for practical applications of fluorescence sensors.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Materials Science, Multidisciplinary
Weiguang An, Xiaoxiao Sun, Yanhua Tang, Tao Wang, Zhe Wang
Summary: This study conducted cone calorimeter experiments on optical cables widely used in utility tunnels in China to investigate the coupling effect of spacing and heat flux on the fire performance of optical cables. The results showed that the optical cables conformed to the ignition time model of thermally thin material. Increasing the heat flux decreased the ignition time of the cables. The difference in ignition time between cables with different spacing was significant at a heat flux of 30 kW/m(2), but became small when the heat flux was higher. Additionally, both the average mass loss rate and heat release rate of the cables increased with increasing heat flux and spacing. The heat release rate versus time curves exhibited two peaks, with the second peak being significantly smaller.
FIRE AND MATERIALS
(2023)
Article
Chemistry, Physical
Qiang Deng, Honggen Peng, Zhenzhen Yang, Tao Wang, Jun Wang, Zheling Zeng, Sheng Dai
Summary: Developing a powerful bifunctional catalyst is crucial for achieving future carbon neutrality by reducing energy consumption in the chemical industry. This study synthesizes mesoporous zeolite-encapsulated palladium nanoparticles (Pd@meso-ZSM-5) using emulsification-demulsification and dry-gel transformation methods, which exhibit remarkable catalytic performance in the one-pot multiple tandem reaction of cyclic ketones to bicyclic alkanes. Unlike traditional two-step synthesis routes, Pd@meso-ZSM-5 efficiently produces bicyclic alkanes instead of monocyclic alkanes, due to the sufficient space for large molecular intermediates provided by mesoporosity and the promoting effect of the acid-Pd interface on intermediate conversion.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Multidisciplinary Sciences
Tao Wang, Runtong Pan, Murillo L. Martins, Jinlei Cui, Zhennan Huang, Bishnu P. Thapaliya, Chi-Linh Do-Thanh, Musen Zhou, Juntian Fan, Zhenzhen Yang, Miaofang Chi, Takeshi Kobayashi, Jianzhong Wu, Eugene Mamontov, Sheng Dai
Summary: Machine-learning technology is used to find the critical features for ideal carbon-based supercapacitors by analyzing previous research works. In this study, a machine-learning-derived activation strategy is designed to synthesize highly porous carbons with specific surface areas > 4000 m(2)/g using sodium amide and cross-linked polymer precursors. The resulting highly porous carbon-based electrode exhibits a high specific capacitance and approaches the predicted specific capacitance by the machine learning approach.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Zichuan Liu, Linghui Peng, Lingling Shen, Hongbo Qiu, Weiren Fan, Tao Wang, Bocheng Zhu, Xuchuan Jiang
Summary: This study presents the synthesis of ultrafine MnO2 nanoparticles with excellent dispersibility in water through a simple one-step hydrothermal route. The nanoparticles have a uniform size of 200 nm, a large specific surface area, and a high specific capacitance.
Article
Materials Science, Multidisciplinary
Tao Wang, Xiansheng Cai, Kun Chen, Boris Svistunov, Nikolay Prokof'ev
Summary: We address the issue of electron pairing in the presence of strong Coulomb repulsion at rs <= 2 and demonstrate the limitations of the pseudopotential framework. Instead, we propose separating the effects of Fermi liquid renormalization and the change in effective low-energy coupling. Our findings indicate a nonmonotonic behavior of the latter quantity with an extremum at rs ti 0.75. The Coulomb interaction enhances the pairing coupling at rs > 2, while the suppression of critical temperature is solely due to renormalized Fermi liquid properties. Leading vertex corrections have only a quantitative impact. Our results challenge the widely accepted repulsive pseudopotential approach and highlight the importance of precise microscopic treatment of Coulomb interactions in the study of superconducting instability.
Article
Chemistry, Multidisciplinary
Zongyu Wang, Huimin Luo, Halie J. Martin, Tao Wang, Yifan Sun, Mark A. Arnould, Bishnu P. Thapaliya, Sheng Dai
Summary: The fabrication of polyacrylonitrile (PAN)-based composite fibers plays a crucial role in high-performance carbon fiber manufacturing. Ionic liquids (ILs) have been explored for their plasticizing properties, and their impact on the elasticity and stretchability of PAN/ILs fibers can be controlled by tuning the anion structure of ILs.
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)