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Theoretical Investigation of Detailed Thermodynamic Character of Possible Difunctional Adducts Model

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Chinese Journal of Structural Chemistry 2006年第5期25卷 533-542页

作者： CHANG Guan-ru ZHOU Li-Xin chen Dong Department of Chemistry Jinan University Guangzhou Guangdong 510632 China

The B3LYP/6-31G^＊ level of theory was used to optimize trans-[Pt（NH3）（Am）G-L], where Am = quinoline or thiazole and L is chosen as the model for functional groups of peptide side chains, and for adenine and guanine sites of DNA as the ultimate target of platinum anticancer drugs. Bond dissociating energy and stability energy of complexes are chosen to study detailedly thermodynamic character of possible difunctional adducts model. In order to investigate the influence of a polarizable environment on the energy of the Pt-L bond formation, we adopt a new bonding energy formula brought forward by Lippard and his coworkers： △H（Sol） = △H（SCF）＋ △G（Solv）, which is quite appropriate to compare with what is found in experimental studies. Our calculated results demonstrate that N-containing ligands are more favored in view of thermodynamics both in gas phrase and in solution. However, it is worthly to be noted that addition of solvation free energies result in moderate correction of bonding energy in relative ordering, and the largest ones both present in imidazole ligand, not in guanine ligand. Finally, the nature of bond is analyzed in terms of partial charges distribution based on NBO population.

关键词： nonclassical transplatin antitumor drug difunctional adduct DFT

Surface modification of poly(vinyl chloride)by long-distance and direct argon RF plasma

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Chinese Science Bulletin 2006年第5期51卷 615-619页

作者： LI ru chen Jierong College of Environmental and Chemical Engineering Xi'an Jiaotong University Xi'an 710049 China College of Environmental and Chemical Engineering Xi'an University of Engineer Science &Technology Xi'an 710048 China

This paper reports the effects of long- distance and direct argon radio frequency (RF) plasma surface treatment on polyvinyl chloride (PVC) films in terms of changes in surface wettability and surface chemistry. The surface properties are char- acterized by the water contact angle measurement, X-ray photoelectron spectroscopy (XPS) and scan- ning electron microscopy (SEM). The mechanism is further analyzed and the role of all kinds of active species, e.g. electrons, ions and free radicals in- volved in plasma surface modification is further evaluated. Results show that the long-distance and direct RF plasma treatments modify the PVC surface in morphology and composition, and both modifica- tions cause surface oxidation of PVC films, in the forming of functional groups enhancing polymer wet- tability. The effect of the long-distance argon RF plasma is more notable. This suggests that long-distance argon RF plasma could restrain the ion and electron eroding effect and enhance free radical reaction.

关键词：聚氯乙烯表面改性远距离射频氩等离子体表面处理 X射线光电子光谱学扫描电子显微术

基于C-STEAM理念的“铁及其化合物”项目式教学——芜湖“铁画”

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化学教育(中英文) 2025年第1期46卷 46-52页

作者：张四方祝海鸿赵娇燕赵江兰牛汝南安徽师范大学化学教育研究所安徽芜湖241000

基于C-STEAM理念将地方传统文化与学科知识相融合,充分挖掘芜湖“铁画”资源,以“铁及其化合物”知识为内容和载体,围绕“芜湖铁画的历史、创作与传承”项目主题开展探究活动,深化学科知识学习;提高学科核心素养;在感受优秀传统文化魅... 详细信息

基于C-STEAM理念将地方传统文化与学科知识相融合,充分挖掘芜湖“铁画”资源,以“铁及其化合物”知识为内容和载体,围绕“芜湖铁画的历史、创作与传承”项目主题开展探究活动,深化学科知识学习;提高学科核心素养;在感受优秀传统文化魅力的同时,进一步增强对本土文化的理解与热爱,展现学科相互融合的魅力。

关键词： C-STEAM 项目式教学传统文化铁画

Fe_(n)Co_(55-n)与Co_(n)Mo_(55-n)(n=0~55)团簇基态的能量与结构演化

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原子与分子物理学报 2025年第5期42卷 57-66页

作者：程彪郑琪琪陈轩段海明新疆大学物理科学与技术学院乌鲁木齐830049

采用半经验的Gupta多体势函数结合遗传算法及分子动力学淬火算法,系统研究了Co_(n)Mo_(55-n)(n=0~55)与Fe_(n)Co_(55-n)(n=0~55)团簇的基态结构与能量.通过分析基态结构的相似函数、质心间距、平均键长、平均原子配位数、平均结合能、... 详细信息

采用半经验的Gupta多体势函数结合遗传算法及分子动力学淬火算法,系统研究了Co_(n)Mo_(55-n)(n=0~55)与Fe_(n)Co_(55-n)(n=0~55)团簇的基态结构与能量.通过分析基态结构的相似函数、质心间距、平均键长、平均原子配位数、平均结合能、混合能与二阶差分能.探究了团簇基态的结构特征及稳定性与团簇所含元素种类及组分的关联.结果表明:对Co-Mo混合团簇,随Co原子数目增加,Co原子依次占据团簇中心与最外层顶点,混合团簇逐渐出现组分偏析与无序现象;对Fe-Co混合团簇,基态结构主体上均体现为围绕Mackay二十面体构型的结构畸变,随Fe原子含量增加,Fe原子先占据团簇外表面顶点位置直到全部包裹Co原子,逐渐形成核壳式结构;Co_(13)Mo_(42)与Fe_(42)Co_(13)是幻数结构团簇,研究发现组分效应导致的团簇高对称性相比团簇平均键长与平均原子配位数更能解释幻数结构的成因.

关键词：遗传算法淬火算法双金属团簇基态结构

Hierarchically Crosslinked Gels Containing Hydrophobic Ionic Liquids towards Reliable Sensing Applications

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Chinese Journal of Polymer Science 2020年第4期38卷 332-341,I0005页

作者： Xia-Chao chen Pei-ru Sun Hong-Liang Liu Laboratory of Bio-inspired Smart Interface Science Technical Institute of Physics and ChemistryChinese Academy of SciencesBeijing 100190China Key Laboratory of Bio-inspired Smart Interfadal Science and Technology of Ministry of Education and Beijing Advanced Innovation Center for Biomedical Engineering Beihang UniversityBeijing 100191China School of Metallurgy and Materials Engineering Chongqing University of Science and TechnologyChongqing 401331China

Human skin can function steadily regardless of surrounding circumstarices(dry or wet),while it is still a challenge for artificial ionic skins,which tend to release solvents in dry air and leach electrolytes in wetted ***,a series of hierarchically crosslinked ionogels containing hydrophobic ionic liquids(ILs)is fabricated by combining a crystalline fluorinated copolymer with hydrophobic *** a reasonable combination of nonvolatility,transparency,stretchablility,and sensitivity,such ionogels can work as reliable sensors for real-time monitoring huma n motions and operate steadily in complex environments as human skin does,which can contribute to the developme nt of durable sen sing devices with a simple design.

关键词： Ionogels Conductivity Hydrophobicity Strain sensors

A Novel Indoor Positioning Framework

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Computer Modeling in Engineering & Sciences 2022年第3期130卷 1459-1477页

作者： Ming-Chih chen Yin-Ting cheng ru-Wei chen Department of Electronic Engineering National Kaohsiung University of Science and Technology(First Campus)Kaohsiung City82445Taiwan

Current positioning systems are primarily based on the Global Positioning System(GPS).Although the GPS is accurate within 10 m,it is mainly used for outdoor positioning services(Location-Based Service;LBS).However,since satellite signals cannot penetrate buildings,indoor positioning has always been a blind spot for satellite *** indoor positioning applications are extensive with high commercial values,they have created a competitive niche in *** indoor positioning technologies are unable to achieve less than 10 cmaccuracy except for the UltraWide Band(UWB)*** the other hand,the Bluetooth protocol achieves an accuracy of 1 to *** this work,we use Bluetooth wireless signals to build a novel indoor positioning framework to avoid the high manufacturing costs involved in the UWB *** Bluetooth signals are combined with the results from artificial intelligence algorithms to improve *** laboratory indoor location tracking,the accuracy rate is 96%,which provides effective indoor tracking for the movement of people.

关键词： Indoor positioning Bluetooth protocol artificial intelligence

Optimization of ambipolar current and analog/RF performance for T-shaped tunnel field-effect transistor with gate dielectric spacer

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Chinese Physics B 2019年第1期28卷 656-662页

作者： ru Han hai-Chao Zhang Dang-Hui Wang Cui Li School of Computer Science and Engineering Northwestern Polytechnical University

A new T-shaped tunnel field-effect transistor(TTFET) with gate dielectric spacer(GDS) structure is proposed in this paper. To further studied the effects of GDS structure on the TTFET, detailed device characteristics such as current-voltage relationships, energy band diagrams, band-to-band tunneling(BTBT) rate and the magnitude of the electric field are investigated by using TCAD simulation. It is found that compared with conventional TTFET and TTFET with gate-drain overlap(GDO) structure, GDS-TTFET not only has the minimum ambipolar current but also can suppress the ambipolar current under a more extensive bias range. Furthermore, the analog/RF performances of GDS-TTFET are also investigated in terms of transconductance, gate-source capacitance, gate-drain capacitance, cutoff frequency, and gain bandwidth production. By inserting a low-κ spacer layer between the gate electrode and the gate dielectric, the GDS structure can effectively reduce parasitic capacitances between the gate and the source/drain, which leads to better performance in term of cutoff frequency and gain bandwidth production. Finally, the thickness of the gate dielectric spacer is optimized for better ambipolar current suppression and improved analog/RF performance.

关键词： tunneling field effect transistor T-shaped tunnel field-effect transistor gate dielectric spacer ambipolar current analog/RF performance

Improve the Accuracy of Fall Detection Based on Artificial Intelligence Algorithm

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Computer Modeling in Engineering & Sciences 2021年第9期128卷 1103-1119页

作者： Ming-Chih chen Yin-Ting cheng ru-Wei chen Department of Electronic Engineering National Kaohsiung University of Science and Technology(First Campus)Kaohsiung City82445Taiwan

This work presents a fall detection system based on artificial *** system incorporates miniature wearable devices for fall *** detection is achieved by integrating a three-axis gyroscope and a threeaxis *** system gathers the differential data collected by the gyroscope and accelerometer,applies artificial intelligence algorithms for model training and constructs an effective model for fall *** provide easywearing and effective position detection,it is designed as a small device attached to the user’*** results have shown that the accuracy of the proposed fall detection model is up to 98%,demonstrating the effectiveness of the model in real-life fall detection.

关键词： Artificial intelligence fall detection miniature sensing device

Transparently manipulating spin-orbit qubit via exact degenerate ground states

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Chinese Physics B 2020年第8期29卷 217-227页

作者： Kuo hai Wenhua Zhu Qiong chen Wenhua hai Department of Physics and Key Laboratory of Low-dimensional Quantum Structures and Quantum Control of Ministry of Education and Synergetic Innovation Center for Quantum Effects and ApplicationsHunan Normal UniversityChangsha 410081China

By investigating a harmonically confined and periodically driven particle system with spin-orbit coupling(SOC)and a specific controlled parameter,we demonstrate an exactly solvable two-level model with a complete set of spin-motion entangled Schrödinger kitten(or cat)*** the undriven case,application of a modulation resonance results in the exact stationary *** show a decoherence-averse effect of SOC and implement a transparent coherent control by exchanging positions of the probability-density wavepackets to create transitions between the different degenerate ground *** expected energy consisting of quantum and continuous parts is derived,and the energy deviations caused by the exchange operations are much less than the quantum *** results could be directly extended to a weakly coupled single-particle chain for transparently encoding spin-orbit qubits via the robust spin-motion entangled degenerate ground states.

关键词： transparent coherent control spin-orbit qubit exact degenerate ground state spin-orbit coupling spin-motion entanglement