Quantitative structure-activity relationship methods are used to study the quantitative structure tribo-ability relationship (QSTR), which refers to the tribology capability of a compound from the calculation of struc...Quantitative structure-activity relationship methods are used to study the quantitative structure tribo-ability relationship (QSTR), which refers to the tribology capability of a compound from the calculation of structure descriptors. Here, we used the Bayesian regularization neural network (BRNN) to establish a QSTR prediction model. Two-dimensional (2D) BRNN-QSTR models can flexibly and easily estimate lubricant-additive antiwear properties. Our results show that electron transfer and heteroatoms (such as S, P, O, and N) in a lubricant-additive molecule improve the antiwear ability. We also found that molecular connectivity indices are good descriptors of 2D BRNN-QSTR models.展开更多
The development of a nation is deeply related to its energy consumption.2D nanomaterials have become a spotlight for energy harvesting applications from the small-scale of low-power electronics to a large-scale for in...The development of a nation is deeply related to its energy consumption.2D nanomaterials have become a spotlight for energy harvesting applications from the small-scale of low-power electronics to a large-scale for industry-level applications,such as self-powered sensor devices,environmental monitoring,and large-scale power generation.Scientists from around the world are working to utilize their engrossing properties to overcome the challenges in material selection and fabrication technologies for compact energy scavenging devices to replace batteries and traditional power sources.In this review,the variety of techniques for scavenging energies from sustainable sources such as solar,air,waste heat,and surrounding mechanical forces are discussed that exploit the fascinating properties of 2D nanomaterials.In addition,practical applications of these fabricated power generating devices and their performance as an alternative to conventional power supplies are discussed with the future pertinence to solve the energy problems in various fields and applications.展开更多
To reduce harmful sulfur content in lubricant additives, making use of isosterism has been shown to be an effective strategy. When thiobenzothiazole compounds were used as templates, the exchange of sulfur atoms in th...To reduce harmful sulfur content in lubricant additives, making use of isosterism has been shown to be an effective strategy. When thiobenzothiazole compounds were used as templates, the exchange of sulfur atoms in the thiazole ring with oxygen atoms and NH groups produced twelve isosteres. Similarly, 2-benzothiazole- S-carboxylic acid esters were used as template molecules to produce six isosteres. About 30% of the isosteres exhibited a satisfactory deviation of ±5% relative to the template, ignoring the specific changes in the base oils, the differences in molecular structure, and the friction or wear properties. The template molecules and isosteres in triisodecyl trimellitate exhibited better tribological properties than in trimethylolpropane trioleate or bis(2- ethylhexyl) adipate. Comparative molecular field analysis(CoM FA)- and comparative molecular similarity index analysis(CoMSIA)-quantitative structure tribo-ability relationship(QSTR) models were employed to study the correlation of molecular structures between the base oils and additives. The models indicate that the higher the structural similarities of the base oils and additives are, the more synergetic the molecular force fields of the lubricating system are; the molecular force fields creating synergistic effects will improve tribological performance.展开更多
Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to analyze the antiwear properties of a series of 57 esters as potential lubricant-based oils. Predictive 3D-qua...Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to analyze the antiwear properties of a series of 57 esters as potential lubricant-based oils. Predictive 3D-quantitative structure tribo-ability relationship models were established using the SYBYL multifit molecular alignment rule with a training set and a test set. The optimum models were all shown to be statistically significant with cross-validated coefficients q^2 > 0.5 and conventional coefficients r^2 > 0.9, indicating that the models are sufficiently reliable for activity prediction, and may be useful in the design of novel ester-based oils.展开更多
基金the National Basic Research (973) Program of China，the National Natural Science Foundation of China
文摘Quantitative structure-activity relationship methods are used to study the quantitative structure tribo-ability relationship (QSTR), which refers to the tribology capability of a compound from the calculation of structure descriptors. Here, we used the Bayesian regularization neural network (BRNN) to establish a QSTR prediction model. Two-dimensional (2D) BRNN-QSTR models can flexibly and easily estimate lubricant-additive antiwear properties. Our results show that electron transfer and heteroatoms (such as S, P, O, and N) in a lubricant-additive molecule improve the antiwear ability. We also found that molecular connectivity indices are good descriptors of 2D BRNN-QSTR models.
基金This work was supported by the National Key R&D Project from Minister of Science and Technology in China(No.2016YFA0202701)the University of Chinese Academy of Sciences(Grant No.Y8540XX2D2)+3 种基金the National Natural Science Foundation of China(No.52072041)External Cooperation Program of BIC,Chinese Academy of Sciences(No.121411KYS820150028)the Chinese Government Scholarship,the 2015 Annual Beijing Talents Fund(No.2015000021223ZK32)Qingdao National Laboratory for Marine Science and Technology(No.2017ASKJ01).
文摘The development of a nation is deeply related to its energy consumption.2D nanomaterials have become a spotlight for energy harvesting applications from the small-scale of low-power electronics to a large-scale for industry-level applications,such as self-powered sensor devices,environmental monitoring,and large-scale power generation.Scientists from around the world are working to utilize their engrossing properties to overcome the challenges in material selection and fabrication technologies for compact energy scavenging devices to replace batteries and traditional power sources.In this review,the variety of techniques for scavenging energies from sustainable sources such as solar,air,waste heat,and surrounding mechanical forces are discussed that exploit the fascinating properties of 2D nanomaterials.In addition,practical applications of these fabricated power generating devices and their performance as an alternative to conventional power supplies are discussed with the future pertinence to solve the energy problems in various fields and applications.
基金supported by National Natural Science Foundation of China(Grant No.51675395)
文摘To reduce harmful sulfur content in lubricant additives, making use of isosterism has been shown to be an effective strategy. When thiobenzothiazole compounds were used as templates, the exchange of sulfur atoms in the thiazole ring with oxygen atoms and NH groups produced twelve isosteres. Similarly, 2-benzothiazole- S-carboxylic acid esters were used as template molecules to produce six isosteres. About 30% of the isosteres exhibited a satisfactory deviation of ±5% relative to the template, ignoring the specific changes in the base oils, the differences in molecular structure, and the friction or wear properties. The template molecules and isosteres in triisodecyl trimellitate exhibited better tribological properties than in trimethylolpropane trioleate or bis(2- ethylhexyl) adipate. Comparative molecular field analysis(CoM FA)- and comparative molecular similarity index analysis(CoMSIA)-quantitative structure tribo-ability relationship(QSTR) models were employed to study the correlation of molecular structures between the base oils and additives. The models indicate that the higher the structural similarities of the base oils and additives are, the more synergetic the molecular force fields of the lubricating system are; the molecular force fields creating synergistic effects will improve tribological performance.
基金supported by the National Nature Science Foundation of China (NSFC, No. 51675395)
文摘Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to analyze the antiwear properties of a series of 57 esters as potential lubricant-based oils. Predictive 3D-quantitative structure tribo-ability relationship models were established using the SYBYL multifit molecular alignment rule with a training set and a test set. The optimum models were all shown to be statistically significant with cross-validated coefficients q^2 > 0.5 and conventional coefficients r^2 > 0.9, indicating that the models are sufficiently reliable for activity prediction, and may be useful in the design of novel ester-based oils.
