The molecular-based magnetic materials AFe11 Fe111（C2O4）3 have a honeycomb structure in which FeII （S = 2） and FeIH （S= 5/2） occupy sites alternately. They can be described as mixed spin-2 and spin-5/2 Ising mod...The molecular-based magnetic materials AFe11 Fe111（C2O4）3 have a honeycomb structure in which FeII （S = 2） and FeIH （S= 5/2） occupy sites alternately. They can be described as mixed spin-2 and spin-5/2 Ising model with ferrimagnetic interlayer coupling. The influences of the transverse field on the internal energy and the specific heat of the molecalar-based magnetic system have been studied numerically by using the effective-field theory with self-spin correlations and the differential operator technique.展开更多
A new continuous catalytic reforming model was configured by using a molecule-based reactor module. Themodel was based on the Sinopec Research Institute of Petroleum Processing Co., Ltd. continuous catalytic reformer ...A new continuous catalytic reforming model was configured by using a molecule-based reactor module. Themodel was based on the Sinopec Research Institute of Petroleum Processing Co., Ltd. continuous catalytic reformer fullmodel, and was reduced to a size of 157 naphtha molecules (C1−C12) that underwent 764 reactions. The new model inheritedthe advantages of the original model, and had better solving performance and flexibility owing to support by the AspenHYSYS environment. Typical commercial plant data were selected for model validation, which showed advantages in theaccuracy of detailed predictions and the range of its application. In addition, the solving time was reduced from minutes toseconds. Therefore, the simplified model proved to be feasible for industrial application.展开更多
Soft molecule-based ferroelectrics with unique structural flexibility hold apromise for versatile applications of non-volatile memory, imaging and photovoltaicdevices. Except for few polymers (e.g., polyvinylidene flu...Soft molecule-based ferroelectrics with unique structural flexibility hold apromise for versatile applications of non-volatile memory, imaging and photovoltaicdevices. Except for few polymers (e.g., polyvinylidene fluoride, PVDF),it is challenging to exploit soft ferroelectric crystals toward free-standing flexiblephotoactive devices. We here report a multiaxial soft molecule-based ferroelectric,(n-PA)_(2)PbCl_(4) (1, where n-PA^(+)is n-pentylammonium), of whichspontaneous polarization can be reversibly switched in both crystal and powderforms. Strikingly, single crystals of 1 have unusual structural flexibility andbendability, achieving the self-standing bending with a bending radius of0.22 mm. Besides, the pyroelectric activities are also preserved for these singlecrystals after several bending cycles. Further, the bendable crystal-basedphotodetector of 1 allows broadband photoactivities via the photo-pyroelectriceffect, covering a wide range from 405 to 940 nm spectral region, breakingthrough the limit of optical absorption bandgap. As the first study of bendablefree-standing photo-pyroelectric detectors in ferroelectric crystals, our worksheds light on the assembly of flexible smart photoelectric devices.展开更多
基金Supported by the Natural Science Foundation of Liaoning Province under Grant No.20041021the Scientific Foundation of the Educational Department of Liaoning Province under Grant Nos.20060638 and 2008533
文摘The molecular-based magnetic materials AFe11 Fe111（C2O4）3 have a honeycomb structure in which FeII （S = 2） and FeIH （S= 5/2） occupy sites alternately. They can be described as mixed spin-2 and spin-5/2 Ising model with ferrimagnetic interlayer coupling. The influences of the transverse field on the internal energy and the specific heat of the molecalar-based magnetic system have been studied numerically by using the effective-field theory with self-spin correlations and the differential operator technique.
基金The authors acknowledge collaboration with and support from AspenTech via the National Key R&D Program of China(2021YFA1501201).
文摘A new continuous catalytic reforming model was configured by using a molecule-based reactor module. Themodel was based on the Sinopec Research Institute of Petroleum Processing Co., Ltd. continuous catalytic reformer fullmodel, and was reduced to a size of 157 naphtha molecules (C1−C12) that underwent 764 reactions. The new model inheritedthe advantages of the original model, and had better solving performance and flexibility owing to support by the AspenHYSYS environment. Typical commercial plant data were selected for model validation, which showed advantages in theaccuracy of detailed predictions and the range of its application. In addition, the solving time was reduced from minutes toseconds. Therefore, the simplified model proved to be feasible for industrial application.
基金National Natural Science Foundation of China,Grant/Award Numbers:22125110,U23A2094,22205233,22193042,21921001,U21A2069,22305248Natural Science Foundation of Fujian Province,Grant/Award Numbers:2023J02028,2023J01235+2 种基金Key Research Program of Frontier Sciences of Chinese Academy of Sciences,Grant/Award Number:ZDBSLY-SLH024Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of China,Grant/Award Number:2021ZR126China Postdoctoral Science Foundation,Grant/Award Number:2023M733497。
文摘Soft molecule-based ferroelectrics with unique structural flexibility hold apromise for versatile applications of non-volatile memory, imaging and photovoltaicdevices. Except for few polymers (e.g., polyvinylidene fluoride, PVDF),it is challenging to exploit soft ferroelectric crystals toward free-standing flexiblephotoactive devices. We here report a multiaxial soft molecule-based ferroelectric,(n-PA)_(2)PbCl_(4) (1, where n-PA^(+)is n-pentylammonium), of whichspontaneous polarization can be reversibly switched in both crystal and powderforms. Strikingly, single crystals of 1 have unusual structural flexibility andbendability, achieving the self-standing bending with a bending radius of0.22 mm. Besides, the pyroelectric activities are also preserved for these singlecrystals after several bending cycles. Further, the bendable crystal-basedphotodetector of 1 allows broadband photoactivities via the photo-pyroelectriceffect, covering a wide range from 405 to 940 nm spectral region, breakingthrough the limit of optical absorption bandgap. As the first study of bendablefree-standing photo-pyroelectric detectors in ferroelectric crystals, our worksheds light on the assembly of flexible smart photoelectric devices.
