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Far Infrared Radiation Property of Rare Earth Mneral Composite Materials 被引量:6
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作者 梁金生 王丽娟 +2 位作者 许刚科 孟军平 丁燕 《Journal of Rare Earths》 SCIE EI CAS CSCD 2006年第z2期281-283,共3页
Rare earth mineral composite materials were prepared using rare earths and natural far-infrared mineral materials . The influences of rare earth additive content and heat treatment temperature on the far infrared radi... Rare earth mineral composite materials were prepared using rare earths and natural far-infrared mineral materials . The influences of rare earth additive content and heat treatment temperature on the far infrared radiance were studied. The results show that the far infrared radiance of rare earth mineral composite materials is 0.93 when the rare earth additive content is 6% and heat treatment temperature is 750℃. 展开更多
关键词 composite materials heat treatment far infrared far infrared radiance rare earths
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Preparation and Characterization of Rare Earth Composite Materials Radiating Far Infrared for Activating Liquefied Petroleum Gas 被引量:3
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作者 朱东彬 梁金生 +4 位作者 李奋平 丁燕 王丽娟 梁广川 许刚科 《Journal of Rare Earths》 SCIE EI CAS CSCD 2006年第z2期277-280,共4页
Rare earth composite materials radiating far-infrared rays were prepared according to far infrared absorption spectrum of main component in liquefied petroleum gas (LPG). The composite materials were characterized by ... Rare earth composite materials radiating far-infrared rays were prepared according to far infrared absorption spectrum of main component in liquefied petroleum gas (LPG). The composite materials were characterized by scanning electron microscope (SEM), X-ray diffraction (XRD), and Fourier transformed infrared spectra(FTIR). The results show that after the composite materials were calcined at 873 K for 4 h, FTIR spectra of rare earth composite materials display two new peaks at 1336 and 2926 cm-1 available for activating LPG. 展开更多
关键词 composite materials far-infrared electropolar mineral materials rare earths
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Effects on Combustion of Gasoline of Rare Earth Composite Materials for Far Infrared Radiation
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作者 许刚科 梁金生 +2 位作者 王丽娟 孟军平 梁广川 《Journal of Rare Earths》 SCIE EI CAS CSCD 2005年第S1期247-250,共4页
The rare earth composite materials (RECMS) for far infrared radiation were prepared using rare earth elements and natural mineral materials radiating far infrared. The effects of the granularity and rare earth additio... The rare earth composite materials (RECMS) for far infrared radiation were prepared using rare earth elements and natural mineral materials radiating far infrared. The effects of the granularity and rare earth additions on the far infrared radiation were investigated. The results show that the as-prepared composite materials with higher infrared radiance can enhance the combustion of gasoline, when the composite are about 4.24 μm in average granularity and comprise about 6% (mass fraction) of rare earth. Through bench test, the oil-saving rate of the engine dealt with the composite is 2.8%~3.7%, and the reducing rate of CO and HC in the exhaust gas is 20%~25% and 28%~30%, respectively. 展开更多
关键词 far infrared composite materials GASOLINE COMBUSTION rare earths
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Effects of Far-Infrared Composite Materials Doped with Rare Earth on Physicochemical Properties of Diesel Fuel
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作者 王丽娟 许刚科 +2 位作者 孟军平 梁金生 梁广川 《Journal of Rare Earths》 SCIE EI CAS CSCD 2005年第S1期178-181,共4页
The rare earth, far-infrared natural mineral and clay were compounded to prepare the far-infrared composite materials. The effects of the far-infrared composite materials on the physicochemical properties of diesel fu... The rare earth, far-infrared natural mineral and clay were compounded to prepare the far-infrared composite materials. The effects of the far-infrared composite materials on the physicochemical properties of diesel fuel were studied. It shows that the composite materials can radiate higher intensity of far infrared; and the surface tension, viscosity and flash point decrease when the diesel fuel is dealt with the composite materials containing rare earth elements; and then the available effect mechanisms of the composite materials on the properties of diesel fuel were investigated by testing the activity changes of arene. 展开更多
关键词 composite materials far infrared diesel fuel physicochemical property MINERAL rare earths
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Effects of Far-Infrared Irradiative Heating Pasteurization on Fungi 被引量:1
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作者 Tubasa Nakata Arisa Okamoto +1 位作者 Jun Sawai Mikio Kikuchi 《Journal of Biosciences and Medicines》 2015年第7期60-65,共6页
The effect of far-infrared (FIR) irradiation pasteurization on fungi was quantitatively evaluated and compared with the effect of thermal conductive heating. After the bulk temperature of the sterile saline irradiated... The effect of far-infrared (FIR) irradiation pasteurization on fungi was quantitatively evaluated and compared with the effect of thermal conductive heating. After the bulk temperature of the sterile saline irradiated by FIR reached a steady given temperature, yeast cells (Candida albicans NBRC 1950 and Saccharomyces cerevisiae NBRC 1067) or fungal spores (Aspergillus niger NBRC 4781) were inoculated and FIR heating was conducted. A mullite cylinder FIR heater, with a main wavelength of 4 - 7 μm, was used for FIR heating. Death of fungi by FIR heating and by thermal conductive heating both followed first-order reaction kinetics, and the apparent death rate constants under different temperature conditions were obtained. For the same bulk temperatures, pasteurization by FIR heating was more effective than thermal conductive heating. The activation energy for the death of fungi by FIR irradiation was slightly lower than thermal conductive heating, indicating differences in the mechanism of action. 展开更多
关键词 far-infrared RADIATIVE HEATING Thermal Conductive HEATING Death Rate Constant Yeast FUNGAL SPORE
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Far Infrared Ray Radiation Inhibits the Proliferation of A549, HSC3 and Sa3 Cancer Cells through Enhancing the Expression of ATF3 Gene 被引量:1
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作者 Kikuji Yamashita Shine-Od Dalkhsuren +6 位作者 Tatsuo Ishikawa Kaori Sumida Jun Ishibashi Hiroyoshi Hosokawa Akemichi Ueno Fumio Nasu Seiichiro Kitamura 《Journal of Electromagnetic Analysis and Applications》 2010年第6期382-394,共13页
Far-infrared ray (FIR) is electromagnetic wave between 4 and 1000 μm. FIR causes heating, but how it affects cells is not well understood. In this study, we developed a culture incubator that can continuously irradia... Far-infrared ray (FIR) is electromagnetic wave between 4 and 1000 μm. FIR causes heating, but how it affects cells is not well understood. In this study, we developed a culture incubator that can continuously irradiate cells with FIR and examined the effects of FIR on five human cancer cell lines, namely A431 (vulva), A549 (lung), HSC3 (tongue), MCF7 (breast) and Sa3 (gingiva). We found that FIR inhibits cell proliferation and induces cell hypertrophy without apoptosis in A549, HSC3 and Sa3 cells. Flow cytometry revealed that the inhibition of proliferation was due to G2/M arrest. Contrary, FIR did not inhibit cell proliferation and cause cell hypertrophy in A431 or MCF7 cells. Microarray analysis revealed that FIR suppressed the expression of cell proliferation-related and stress-responsive genes in FIR-sensitive cell lines (A549, HSC3 and Sa3). ATF3 in particular was identified as a key mediator of the FIR effect. Over-expression of ATF3 inhibited cell proliferation and knockdown of ATF3 mRNA using an antisense oligonucleotide suppressed FIR-induced growth arrest. These results indicate that a body temperature range of FIR radiation suppresses the proliferation of A549, HSC3, Sa3 cells and it appears that ATF3 play important roles in this effect. 展开更多
关键词 far-infrared Radiation Human Cancer Cell Lines G2/M ARREST HYPERTROPHY ATF3
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Instability of Nucleic Acids in Airborne Microorganisms under Far Infrared Radiation
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作者 En-Jing Li Jun Lu +4 位作者 Shu-Ming Dong Mei-Zi Zhang Steven Cen Lian-Jing Li Wei-Hong Huang 《Health》 2020年第8期998-1007,共10页
Emergence of zoonotic-human pathogens is proven to be a lethal threat to public health, and RNA virus including influenza viruses, severe acute respiratory syndrome coronavirus, middle east respiratory syndrome corona... Emergence of zoonotic-human pathogens is proven to be a lethal threat to public health, and RNA virus including influenza viruses, severe acute respiratory syndrome coronavirus, middle east respiratory syndrome coronavirus, and COVID-19, plays a pivotal role. As those viruses as airborne microorganisms spread mainly by tiny airborne particles, it is important to de-active those airborne particles before their entry into human bodies. In this study, we investigated the effect of far infrared (FIR) radiation on inhibition of airborne microorganisms. The result confirmed that double stand DNA from airborne microorganisms containing RNA viruses was stable under mild FIR radiation. However, single strand RNA from them was found to be sensitive to FIR radiation, indicating that RNA virus in airborne particles is instable under FIR radiation. Based on this observation, two models on usage of FIR radiation to prevent RNA virus transmission by air and cure RNA virus infection were proposed. Then, this study suggests that FIR radiation has the potential to be a cheap, convenient, and efficient method in clinic to treat RNA virus. 展开更多
关键词 RNA Virus far infrared RADIATION Influenza Virus COVID-19
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FIRD-HPD方式对蓝莓干燥特性及品质的影响
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作者 张雨 韩延超 +4 位作者 刘瑞玲 陈慧芝 房祥军 吴伟杰 郜海燕 《中国食品学报》 EI CAS CSCD 北大核心 2024年第6期237-247,共11页
为探究蓝莓在FIRD-HPD干燥方式下,内部水分含量及迁移状况随贮藏时间的变化规律,采用低场核磁共振(LF-NMR)及其成像技术(MRI),采集不同水分转换点干燥过程的蓝莓弛豫特性以及质子密度图像信息,分析其规律变化,并研究干燥前、后蓝莓品质... 为探究蓝莓在FIRD-HPD干燥方式下,内部水分含量及迁移状况随贮藏时间的变化规律,采用低场核磁共振(LF-NMR)及其成像技术(MRI),采集不同水分转换点干燥过程的蓝莓弛豫特性以及质子密度图像信息,分析其规律变化,并研究干燥前、后蓝莓品质的变化。结果表明:在水分转换点为30%,40%,50%时,蓝莓到达干燥终点的时间分别为480,420min和360 min。蓝莓的T2反演谱有3个不同的弛豫峰:T21(0.01~10 ms)结合水、T22(10~100 ms)不易流动水和T23(100~1000 ms)自由水。自由水(T23)和不易流动水(T22)向弛豫时间短的方向迁移,在干燥后期,结合水成为蓝莓中主要水分状态,自由水完全消失。基于MRI技术得到不同干燥方式各干燥阶段的磁共振成像,质子信号随干燥进程逐渐减小。LF-NMR和MRI技术可很好地监测干燥过程中动态水分分布和迁移变化。另外,在40%水分转换点联合远红外热泵干燥处理下,蓝莓果干色泽、营养品质等指标均优于30%和50%的水分转换点联合远红外热泵干燥方式。综合考量后,联合红外干燥水分转换点设置为40%是加工蓝莓果干的最优选择。 展开更多
关键词 蓝莓 远红外联合热泵干燥 低场核磁共振 水分分布 品质
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Topological structure effect on far-infrared spectra in a GaAs/InAs nanoring
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作者 谷利英 李艳芳 +1 位作者 楚卫东 卫英慧 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第3期383-388,共6页
On the basis of the growth mechanism of a GaAs/InAs nanoring, we propose a fine model which reflects the confinement details of real nanoring. Through calculations of the two-electron energy and far-infrared (FIR) s... On the basis of the growth mechanism of a GaAs/InAs nanoring, we propose a fine model which reflects the confinement details of real nanoring. Through calculations of the two-electron energy and far-infrared (FIR) spectra, we find that the ring topological structure and electron-electron interaction have great influence on the FIR spectra. The two unknown transition peaks in the experiment are determined theoretically. The theoretical results are in good agreement with the experiments. 展开更多
关键词 NANORING topological structure far-infrared spectrum confinement potential
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Evaluation of electron-electron interactions in coupled quantum dots by using far-infrared spectra
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作者 董庆瑞 《Chinese Physics B》 SCIE EI CAS CSCD 2008年第4期1400-1404,共5页
We have studied the far-infrared spectra of two-electron vertically coupled quantum dots in an axial magnetic field by exact diagonalization. The calculated results show an obvious difference in role between the inter... We have studied the far-infrared spectra of two-electron vertically coupled quantum dots in an axial magnetic field by exact diagonalization. The calculated results show an obvious difference in role between the interactions for spin S = 1 and for spin S = O. The results support the possibility to evaluate the interactions by far-infrared spectroscopy in vertically coupled quantum dots. 展开更多
关键词 coupled quantum dots electron-electron interactions far-infrared spectra
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Signature of symmetry of laterally coupled quantum dots in far-infrared spectrum
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作者 Gu Li-Ying Li Yan-Fang +1 位作者 Chu Wei-Dong Wei Ying-Hui 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第2期477-482,共6页
We study the effect of structure asymmetry on the energy spectrum and the far-infrared spectrum (FIR) of a lateral coupled quantum dot. The calculated spectrum shows that the parity break of coupled quantum dot resu... We study the effect of structure asymmetry on the energy spectrum and the far-infrared spectrum (FIR) of a lateral coupled quantum dot. The calculated spectrum shows that the parity break of coupled quantum dot results in more coherent superpositions in the low-lying states and exhibits unique anti-crossing in the two-electron FIR spectrum modulated by a magnetic field. We also find that the Coulomb correlation effect can make the FIR spectrum of coupled quantum dot without strict parity deviate greatly from Kohn theorem, which is just contrary to the symmetric case. Our results therefore suggest that FIR spectrum may be used to determine the symmetry of coupled quantum dot and to evaluate the degree of Coulomb interaction. 展开更多
关键词 structure symmetry far-infrared spectrum coupled quantum dot Coulomb interaction
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Physiological benefits of ambient far infrared energy within the 4-24 micron range
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作者 Jeremy Madvin Madiha Khalid 《TMR Non-Drug Therapy》 2022年第3期29-34,共6页
Far infrared(FIR)radiation(3-100µm)is an electromagnetic spectrum commonly studied for biological effects.This article aims to discuss using Far infrared radiation with sub-division(4-24µm)of this waveband t... Far infrared(FIR)radiation(3-100µm)is an electromagnetic spectrum commonly studied for biological effects.This article aims to discuss using Far infrared radiation with sub-division(4-24µm)of this waveband to stimulate tissues and cells and is considered an effective therapeutic modality for specific medical disorders.The IR application as a medical therapy has advanced rapidly in recent years.For example,IR therapy like IR-emitting apparel and materials that can be run solely by body heat(does not need an external power supply)have been developed.New methods for providing FIR radiation to the human body have emerged due to technological advancements.Specialty saunas and lamps that emit pure FIR radiation have become effective,safe,and widely used therapeutic sources.Fibers infused with thermide,FIR emitting ceramic nanomaterials and knitted into fabrics are used as clothes and apparel to produce FIR radiation and benefit from its effects.A deeper understanding of FIR's significant innovations and biological implications could aid in improving therapeutic efficacy or developing new methods that use FIR wavelengths. 展开更多
关键词 far-infrared radiation fir emitting ceramics and fibers infrared sauna radiant heat far infrared for health far infrared for wellness
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Research on Radiant Carrier of Matching Radiant Type Far Infrared Textiles 被引量:1
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作者 刘若华 吕柏祥 《Journal of China Textile University(English Edition)》 EI CAS 1998年第1期42-44,共3页
This paper deals with the radiation effects of different kinds ofradiant carriers used in making far infrared textile materials.From two radiation experiments,methods of testing radiation ef-fects of carriers have bee... This paper deals with the radiation effects of different kinds ofradiant carriers used in making far infrared textile materials.From two radiation experiments,methods of testing radiation ef-fects of carriers have been found,results of the experiments arediscussed.Finally,some conclusions for choosing appropriateradiant carrier are drawn. 展开更多
关键词 radiant CARRIER far infrared TEXTILES spectrum EMISSIVITY MATCHING radiant heating resonance absorption.
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Non-Thermal Biological Effect of Graphene Far-Infrared Ray on Saccharomyces cerevisiae Cells
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作者 Miao Tian Qing Li +4 位作者 Yongdong Yang Danyu Li Qing Tang Jinlai Li Hong Wu 《Journal of Biosciences and Medicines》 2022年第6期103-112,共10页
Graphene materials can emit far-infrared ray, but the biological effects of graphene far-infrared ray have not been studied. Furthermore, the non-thermal biological effect of far-infrared ray on organism has not been ... Graphene materials can emit far-infrared ray, but the biological effects of graphene far-infrared ray have not been studied. Furthermore, the non-thermal biological effect of far-infrared ray on organism has not been systematically studied independently of the thermal effect. The purpose of this study was to investigate the non-thermal biological effect of graphene far-infrared ray (gFIR) on Saccharomyces cerevisiae cells. In this work, stringent control of the cultivation conditions was carried out to ensure the stability and constancy of the culture and its temperature. Flow cytometry was used to detect the non-thermal effect of gFIR irradiation on cell membrane permeability, mitochondrial membrane potential (MMP) and intracellular reactive oxygen species (ROS) content. Compared with the control group, cell membrane permeability of the gFIR exposure cells decreased by 4.7%, MMP increased by 16% and intracellular ROS reduced by 10.7%. The results revealed the valuable features of the non-thermal biological effect of gFIR on Saccharomyces cerevisiae cells, and the further analysis demonstrated that graphene far-infrared materials should have great application value in disease prevention and health promotion. 展开更多
关键词 Graphene far-infrared Ray Non-Thermal Biological Effect Saccharomyces cerevisiae Cell Membrane Permeability Mitochondrial Membrane Potential Reactive Oxygen Species
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Effect of Low Energy Far-Infrared Irradiation on Facial Skin for Healthy People
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作者 Wenliang Chen Bingshui Deng Jingjing Pu 《Modern Plastic Surgery》 2021年第3期57-62,共6页
<strong>Objective: </strong>Utilizing VISIA skin tester to quantitatively evaluate the effect of low energy far-infrared irradiation on healthy people’s facial skin. <strong>Methods:</strong> ... <strong>Objective: </strong>Utilizing VISIA skin tester to quantitatively evaluate the effect of low energy far-infrared irradiation on healthy people’s facial skin. <strong>Methods:</strong> 60 volunteers were selected in hospital from September 2019 to June 2020, and the total score of face, skin spots, texture, wrinkles and pores were observed before and after low energy far-infrared irradiation treatment with VISIA skin tester. <strong>Results:</strong> After 2 weeks of low energy far-infrared irradiation treatment, the total skin score of volunteers increased significantly (P < 0.01). In the itemized statistics, the moisture value, stain value and wrinkle value increased significantly (P < 0.05). <strong>Conclusion:</strong> Low energy far-infrared irradiation can significantly improve the facial skin quality of healthy people. 展开更多
关键词 Low Energy far-infrared Face Irradiation Skin Quality Improvement
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土壤有机质近红外预测FIR模型传递算法研究 被引量:5
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作者 宋海燕 秦刚 《光谱学与光谱分析》 SCIE EI CAS CSCD 北大核心 2015年第12期3360-3363,共4页
针对近红外光谱检测中存在的模型传递问题,即在某一测试环境或仪器上建立的定性定量预测模型不适用于其他检测环境或仪器所采集的数据,该研究以土壤有机质为研究对象,采用FIR算法开展了此方面的研究工作。首先,在山西境内不同地方采集... 针对近红外光谱检测中存在的模型传递问题,即在某一测试环境或仪器上建立的定性定量预测模型不适用于其他检测环境或仪器所采集的数据,该研究以土壤有机质为研究对象,采用FIR算法开展了此方面的研究工作。首先,在山西境内不同地方采集了59个壤土土壤样本,选用ASD公司的FieldSpec3光谱检测仪,分两批次对土壤样本进行了近红外光谱检测。第一批测试土样称为"源机样本"为50个,第二批测试土样称为"目标机样本"为9个;然后,随机选取"源机样本"中的41个样本作为校正样本,其余9个样本作为预测样本,采用偏最小二乘(PLS)定量预测方法建立了土壤有机质的定量预测模型,预测样本的预测相关系数为0.961,预测样本标准差(RMSEP)为0.600%,预测样本标准偏差(SEP)为0.597%,说明采用该方法可以很好地预测"源机样本"。当采用上述模型对9个"目标机样本"进行预测时,发现其预测相关系数为负值,表明采用该模型直接对"目标机样本"进行预测是不可行的。最后,采用FIR模型传递算法对"目标机样本"进行了处理,当窗口大小为p=516时预测效果提高,预测相关系数为0.706,RMSEP为0.662%,SEP为0.430%,说明FIR可以实现不同测试条件下获得谱图的传递,实现模型的共享。 展开更多
关键词 近红外 fir 模型传递 土壤 有机质
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蚕丝/大豆蛋白纤维交织物的抗菌与远红外性能
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作者 郑梦雨 张金珍 +3 位作者 丁圆圆 雷斌 祝成炎 张红霞 《现代纺织技术》 北大核心 2025年第1期36-43,共8页
针对纺织功能整理剂对环境产生的负面影响及其安全性问题,开发了一种健康环保、多功能的纺织服装面料。选取桑蚕丝为经纱原料,绢丝与维纶基大豆蛋白纤维为纬纱原料,织造了15组不同规格的织物,测试织物的抗菌性能和远红外性能,并借助回... 针对纺织功能整理剂对环境产生的负面影响及其安全性问题,开发了一种健康环保、多功能的纺织服装面料。选取桑蚕丝为经纱原料,绢丝与维纶基大豆蛋白纤维为纬纱原料,织造了15组不同规格的织物,测试织物的抗菌性能和远红外性能,并借助回归方程进行显著性分析。结果表明:大豆蛋白纤维含量对织物的抗菌和远红外性能均具显著性影响,当纬纱中大豆蛋白纤维的质量分数为100%时,织物对大肠杆菌和金黄色葡萄球菌的抑菌率均达99%,远红外发射率为0.988,辐射温升为2.05℃,复合功能最优。研究结果说明蛋白质纤维在功能性纺织品开发方面具有巨大的应用潜力。 展开更多
关键词 大豆蛋白纤维 丝织物 抑菌 远红外 功能纺织品
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航空发动机转子参数遥测中的FIR编解码器设计 被引量:4
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作者 严后选 张天宏 孙健国 《航空动力学报》 EI CAS CSCD 北大核心 2007年第3期495-499,共5页
航空发动机转子参数遥测中,多路并行红外无线数据传输需要多个高速红外编解码器.利用(CPLD)复杂可编程逻辑器件能够同时在单个器件上实现多个编解码器,有利于减少遥测系统的器件数量,便于在发动机转子上安装.本文采用CPLD器件设计高速... 航空发动机转子参数遥测中,多路并行红外无线数据传输需要多个高速红外编解码器.利用(CPLD)复杂可编程逻辑器件能够同时在单个器件上实现多个编解码器,有利于减少遥测系统的器件数量,便于在发动机转子上安装.本文采用CPLD器件设计高速红外编解码器,以4PPM编码进行了4Mbps的红外数据传输试验,通过对红外收发器性能和CPLD输入时钟精度的分析,找出了4PPM编码时数据传输出现差错的原因,并对编码方式进行了改进设计,提出2/3PPM和4/5PPM编码方式,实现了数据的正确传输,还提高了编码效率和数据传输速率. 展开更多
关键词 航空 航天推进系统 航空发动机 遥测 高速红外 编解码器 复杂可编程逻辑器件(CPLD)
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Y型分子筛骨架外阳离子行为的FT-FIR研究 被引量:1
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作者 曹玉华 黄民 《Chinese Journal of Catalysis》 SCIE CAS CSCD 北大核心 1993年第6期473-477,共5页
应用付里叶变换远红外光谱(FT-FIR)方法研究了NH_4^+交换、Na^+反交换和不同水蒸汽处理条件对NaY分子筛骨架外阳离子的影响。结果表明,在NH_4^+、Na^+阳离子交换过程中,六方柱笼中I位竟争激烈,积极参与交换。骨架外阳离子受影响较大,升... 应用付里叶变换远红外光谱(FT-FIR)方法研究了NH_4^+交换、Na^+反交换和不同水蒸汽处理条件对NaY分子筛骨架外阳离子的影响。结果表明,在NH_4^+、Na^+阳离子交换过程中,六方柱笼中I位竟争激烈,积极参与交换。骨架外阳离子受影响较大,升温过程中分子筛空穴中的吸附水被除去的同时阳离子发生了重新分布。较高温度下分子筛发生脱结构羟基,生成多种形式的铝阳离子。 展开更多
关键词 Y沸石 远红外光谱 骨架外阳离子
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[M(Im)_2X_2]型配合物的Far-IR和Raman光谱的理论研究 被引量:2
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作者 赵春梅 杨高升 +2 位作者 缪韧 洪瑾 朱龙根 《无机化学学报》 SCIE CAS CSCD 北大核心 2005年第2期151-164,共14页
本文用从头计算RHF和密度泛函B3LYP方法以及LanL2DZ,SDD和6-31G(d)基组计算了配合物M(Im)2X2(Im=imida-zole;M=Zn(II),Pd9(II),Pt(II);X=F,Cl,Br,I)的几何构型以及Far-IR和Raman振动频率。计算结果表明,对Zn髤配合物而言,B3LYP/6-31G(d... 本文用从头计算RHF和密度泛函B3LYP方法以及LanL2DZ,SDD和6-31G(d)基组计算了配合物M(Im)2X2(Im=imida-zole;M=Zn(II),Pd9(II),Pt(II);X=F,Cl,Br,I)的几何构型以及Far-IR和Raman振动频率。计算结果表明,对Zn髤配合物而言,B3LYP/6-31G(d)方法得到的几何参数与实验值吻合得最好,B3LYP/SDD次之。在计算Far-IR和Raman振动频率时,发现采用6-31G(d)基组,两种方法计算的结果差别不大。对LanL2DZ和SDD基组而言,对计算结果影响较大的是理论方法,基组影响甚微,个别的振动频率基组影响较大,相比较而言,SDD基组得到的结果更好一些。本文所使用的两种计算方法都能得到与实验值比较吻合的结果,而用从头计算RHF方法计算的结果与实验值更接近一些。在此基础上,预测了Pd(II)和Pt(II)配合物的Far-IR和Ra-man振动频率。 展开更多
关键词 基组 B3LYP Zn(Ⅱ)配合物 振动频率 RAMAN光谱 密度泛函 几何构型 IR 吻合 RHF
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