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Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

《环境科学与工程前沿（英文）》 2011年 第5卷 第4期   页码 505-511 doi: 10.1007/s11783-011-0318-2

摘要： Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life ( ) of polychlorinated biphenyls (PCBs) in water under ultraviolet (UV) radiation. Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables. The cross-validated value for the optimal QSPR model is 0.966, indicating good prediction capability for lg values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom ( ) and the standard heat of formation (Δ ) have a dominant effect on values of PCBs. Higher values or lower Δ values of the PCBs leads to higher lg values. In addition, the lg values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values. Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg values.

关键词： photolysis     polychlorinated biphenyls (PCBs)     quantitative structure-property relationships (QSPRs)     quantum chemical descriptors    

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Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic compounds

Miao Li, Jian Li, Yuchen Lu, Cenyang Han, Xiaoxuan Wei, Guangcai Ma, Haiying Yu

《环境科学与工程前沿（英文）》 2021年 第15卷 第2期 doi: 10.1007/s11783-020-1316-z

摘要： Abstract • A predictive model for storage lipid/water distribution coefficient was developed. • The model yields outstanding fitting performance, robustness, and predictive ability. • Hydrophobic and electrostatic interactions and molecular size dominate log Klip/w. • The model can be used in a wide application domain to predict log Klip/w values. The distribution of organic compounds in stored lipids affects their migration, transformation, bioaccumulation, and toxicity in organisms. The storage lipid/water distribution coefficient (log Klip/w) of organic chemicals, which quantitatively determines such distribution, has become a key parameter to assist their ecological security and health risk. Due to the impossibility to measure Klip/w values for a huge amount of chemicals, it is necessary to develop predictive approaches. In this work, a quantitative structure-property relationship (QSPR) model for estimating log Klip/w values of small organic compounds was constructed based on 305 experimental log Klip/w values. Quantum chemical descriptors and n-octanol/water partitioning coefficient were employed to characterize the intermolecular interactions that dominate log Klip/w values. The hydrophobic and electrostatic interactions and molecular size have been found to play important roles in governing the distribution of chemicals between lipids and aqueous phases. The regression (R2 = 0.959) and validation (Q2 = 0.960) results indicate good fitting performance and robustness of the developed model. A comparison with the predictive performance of other commercial software further proves the higher accuracy and stronger predictive ability of the developed Klip/w predictive model. Thus, it can be used to predict the Klip/w values of cycloalkanes, long-chain alkanes, halides (with fluorine, chlorine, and bromine as substituents), esters (without phosphate groups), alcohols (without methoxy groups), and aromatic compounds.

关键词： Storage lipid/water distribution coefficient     log Klip/w     Organic compounds     QSPR     Quantum chemical descriptors    

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化学量子能的发现鉴定和应用

曹栋兴

《中国工程科学》 2005年 第7卷 第7期   页码 90-94

摘要：

化学量子能是处在化学能与核能间的一个新层次。过能主要来自原子外层电子向低能态跃迁时放出 的能量，只有在向“能穴”共振能量转移的触发下，才有释放过能的条件。新型氢能源作为可持续发展的能源， 可以用水在线作为氢燃料源。以自然界中存在的氦-氢系统反应为例，氦离子就是这种“能穴”，已在实验室中 测到了过能，输出输人比有超过10倍的。微观上用能谱学方法测得过程中各个阶段核素变化发出的，或用激发 的方法产生的特征谱线来鉴定发生的共振能量转移，触发外层电子的量子跃迁，放出化学量子能等过程，以及 产生的新型氢化合物。过程的宏观特征表明，只要稳定优化结果，就将在合适领域中首先得到应用。

关键词： 化学量子能     分数量子能级     共振能量转移     过功率     可持续发展新型氢能源    

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Improving hole transfer of boron nitride quantum dots modified PDI for efficient photodegradation

《化学科学与工程前沿（英文）》 2023年 第17卷 第11期   页码 1718-1727 doi: 10.1007/s11705-023-2319-7

摘要： In recent years, organic photocatalyst under visible-light absorption has shown significant potential for solving environmental problems. However, it is still a great challenge for constructing a highly active organic photocatalyst due to the low separation efficiency of photogenerated carriers. Herein, an effective and robust photocatalyst perylene-3,4,9,10-tetracarboxylic diamide/boron nitride quantum dots (PDI/BNQDs), consisting of self-assemble PDI with π–π stacking structure and BNQDs, has been constructed and researched under visible light irradiation. The PDI/BNQDs composite gradually increases organic pollutant photodegradation with the loading amount of BNQDs. With 10 mL of BNQDs solution added (PDI/BNQDs-10), the organic pollutant photodegradation performance reaches a maximum, about 6.16 times higher with methylene blue and 1.68 times higher with ciprofloxacin than that of pure PDI supramolecular. The enhancement is attributed to improved separation of photogenerated carriers from self-assembled PDI by BNQDs due to their preeminent ability to extract holes. This work is significant for the supplement of PDI supramolecular composite materials. We believe that this photocatalytic design is capable of expanding organic semiconductors’ potential for their applications in photocatalysis.

关键词： PDI     boron nitride     quantum dots     photocatalysis     hole transfer    

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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 168-182 doi: 10.1007/s11705-021-2056-8

摘要： Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

关键词： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

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量子密码协议研究现状与未来发展

张雪,高飞,秦素娟,张平

《中国工程科学》 2022年 第24卷 第4期   页码 145-155 doi: 10.15302/J-SSCAE-2022.04.015

摘要： Quantum secure direct communication and deterministic secure quantum communication [J].quantum information [J].Securing blockchain transactions using quantum teleportation and quantum digital signature [J].Quantum private query: A new kind of practical quantum cryptographic protocol [J].His major research fields include quantum cryptography and quantum algorithms.

关键词： 量子密码     协议     量子密钥分配     量子数字签名     量子保密查询    

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量子网络系统研究进展与关键技术分析

李静,高飞,秦素娟,温巧燕,张平

《中国工程科学》 2023年 第25卷 第6期   页码 80-95 doi: 10.15302/J-SSCAE-2023.06.010

摘要：

量子信息领域的迅速发展为现代信息技术带来了新的机遇与挑战，其中的热门研究方向之一即量子网络，旨在利用量子力学的基本特性实现长距离的（安全）通信任务，或通过分布式计算提供优于经典计算网络的计算能力，相关研究对推动量子信息的实用化具有重要意义。本文根据量子网络应用场景和技术手段的差异性，从量子密码网络、量子云计算网络、量子隐形传态网络3 个细分类别出发，全面梳理了国内外的研究进展及发展挑战，以便掌握量子网络系统的最新发展态势；结合量子网络的实施情况，阐述了量子网络系统发展中亟待攻克的链路建立、信息传输、网络协议、物理硬件等关键技术。综合来看，量子网络仍处于初级发展阶段，当前需积极应对挑战并把握机遇，以增强我国前沿领域的科技硬实力。研究建议，加强基础硬件设施研发投入、重视量子网络理论研究、加强交叉学科研究和相关人才培养，以促进我国量子网络系统的发展。

关键词： 量子信息；量子网络；量子密码网络；量子云计算网络；量子隐形传态网络    

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Long-lasting photoluminescence quantum yield of cesium lead halide perovskite-type quantum dots

Yonghyun Kim, Huiwen Liu, Yi Liu, Boa Jin, Hao Zhang, Wenjing Tian, Chan Im

《化学科学与工程前沿（英文）》 2021年 第15卷 第1期   页码 187-197 doi: 10.1007/s11705-020-1931-z

摘要： Cesium lead halide perovskite (CsPbX , X= Cl, Br, I) quantum dots (QDs) and their partly Mn -substituted QDs (CsPb Mn X ) attract considerable attention owing to their unique photoluminescence (PL) efficiencies. The two types of QDs, having different PL decay dynamics, needed to be further investigated in a form of aggregates to understand their solid-state-induced exciton dynamics in conjunction with their behaviors upon degradation to achieve practical applications of those promising QDs. However, thus far, these QDs have not been sufficiently investigated to obtain deep insights related to the long-term stability of their PL properties as aggregated solid-states. Therefore, in this study, we comparatively examined CsPbX - and CsPb Mn X -type QDs stocked for>50 d under dark ambient conditions by using excitation wavelength-dependent PL quantum yield and time-resolved PL spectroscopy. These investigations were performed with powder samples in addition to solutions to determine the influence of the inter-QD interaction of the aged QD aggregates on their radiative decays. It turns out that the Mn -substituted QDs exhibited long-lasting PL quantum efficiencies, while the unsubstituted CsPbX -type QDs exhibited a drastic reduction of their PL efficiencies. And the obtained PL traces were clearly sensitive to the sample status. This is discussed with the possible interaction depending on the size and distance of the QD aggregates.

关键词： quantum dots     cesium lead halide perovskite     time-resolved photoluminescence     PL quantum yield     QD aggregates    

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量子计算研究现状与未来发展

李晓巍,付祥,燕飞,钟有鹏,陆朝阳,张君华,贺煜,尉石,鲁大为,辛涛,陈济雷,林本川,张振生,刘松,陈远珍,俞大鹏

《中国工程科学》 2022年 第24卷 第4期   页码 133-144 doi: 10.15302/J-SSCAE-2022.04.016

摘要： Quantum computing in the NISQ era and beyond [J]. Quantum , 2018 , 2 : 79 .Quantum theory, the Church-Turing principle and the universal quantum computer [J].Neural networks with quantum architecture and quantum learning [J].Strong quantum computational advantage using a superconducting quantum processor [J].Quantum magnonics: When magnon spintronics meets quantum information science [J].

关键词： 量子计算     量子算法     量子测控系统     量子软件     超导量子计算     分布式量子计算     囚禁离子量子计算     硅基量子计算     光量子计算     中性原子量子计算     金刚石氮空位色心     核磁共振量子计算     自旋波量子计算     拓扑量子计算    

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Design and mechanism insight on SiC quantum dots sensitized inverse opal TiO with superior photocatalytic

《化学科学与工程前沿（英文）》 2023年 第17卷 第12期   页码 1913-1924 doi: 10.1007/s11705-023-2350-8

摘要： The combination of SiC quantum dots sensitized inverse opal TiO2 photocatalyst is designed in this work and then applied in wastewater purification under simulated sunlight. From various spectroscopic techniques, it is found that electrons transfer directionally from SiC quantum dots to inverse opal TiO2, and the energy difference between their conduction/valence bands can reduce the recombination rate of photogenerated carriers and provide a pathway with low interfacial resistance for charge transfer inside the composite. As a result, a typical type-II mechanism is proved to dominate the photoinduced charge transfer process. Meanwhile, the composite achieves excellent photocatalytic performances (the highest apparent kinetic constant of 0.037 min–1), which is 6.2 times (0.006 min–1) and 2.1 times (0.018 min–1) of the bare inverse opal TiO2 and commercial P25 photocatalysts. Therefore, the stability and non-toxicity of SiC quantum dots sensitized inverse opal TiO2 composite enables it with great potential in practical photocatalytic applications.

关键词： inverse opal TiO2     silicon carbide quantum dots     quantum dot sensitized photocatalyst     type-II charge transfer route    

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超光速研究的量子力学基础

黄志洵

《中国工程科学》 2004年 第6卷 第4期   页码 15-25

摘要：

量子力学为超光速的研究带来了希望与可能。为检验EPR论文所做的实验显示，景象背后有某种东西比光进行得更快。量子隧道效应对超光速研究有重大意义，有关理论和实验研究都证明，人为地使一个光子或一个脉冲以超光速行进是绝对能做到的事；预期把等离子体用作位（势）垒时也会发现超光速现象；建议用实验研究物质波粒子（如电子）通过位（势）垒时将会发生的情况。

关键词： 超光速     量子力学     非局域性     量子纠缠态     量子隧穿     位（势）垒    

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Shear wall layout optimization of tall buildings using Quantum Charged System Search

Siamak TALATAHARI, Mahdi RABIEI

《结构与土木工程前沿（英文）》 2020年 第14卷 第5期   页码 1131-1151 doi: 10.1007/s11709-020-0660-1

摘要： This paper presents a developed meta-heuristic algorithm to optimize the shear walls of tall reinforced concrete buildings. These types of walls are considered as lateral resistant elements. In this paper, Quantum Charged System Search (QCSS) algorithm is presented as a new optimization method and used to improve the convergence capability of the original Charged System Search. The cost of tall building is taken as the objective function. Since the design of the lateral system plays a major role in the performance of the tall buildings, this paper proposes a unique computational technique that, unlike available works, focuses on structural efficiency or architectural design. This technique considers both structural and architectural requirements such as minimum structural costs, torsional effects, flexural and shear resistance, lateral deflection, openings and accessibility. The robustness of the new algorithm is demonstrated by comparing the outcomes of the QCSS with those of its standard algorithm.

关键词： Quantum Charged System Search     shear wall     layout optimization     tall buildings    

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21世纪电子学的若干前沿课题

黄志询

《中国工程科学》 2000年 第2卷 第5期   页码 21-27

摘要：

文章讨论了进入21世纪时物理学和电子学的现状和若干前沿课题，涉及真空能、电子负质量、量子势、虚粒子、超弦理论、快子，以及EPR思维实验、量子交缠与量子远距传物、量子信息学、量子计算机等方面的最新研究进展与成果。

关键词： 真空能     负质量     量子势     虚粒子     快子     量子交缠     量子信息学     量子计算    

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Enhanced charge extraction for all-inorganic perovskite solar cells by graphene oxide quantum dots modified

《化学科学与工程前沿（英文）》 2023年 第17卷 第5期   页码 516-524 doi: 10.1007/s11705-022-2238-z

摘要： All-inorganic cesium lead bromide (CsPbBr3) perovskite solar cells have been attracting growing interest due to superior performance stability and low cost. However, low light absorbance and large charge recombination at TiO2/CsPbBr3 interface or within CsPbBr3 film still prevent further performance improvement. Herein, we report devices with high power conversion efficiency (9.16%) by introducing graphene oxide quantum dots (GOQDs) between TiO2 and perovskite layers. The recombination of interfacial radiation can be effectively restrained due to enhanced charge transfer capability. GOQDs with C-rich active sites can involve in crystallization and fill within the CsPbBr3 perovskite film as functional semiconductor additives. This work provides a promising strategy to optimize the crystallization process and boost charge extraction at the surface/interface optoelectronic properties of perovskites for high efficient and low-cost solar cells.

关键词： all inorganic     perovskite solar cells     graphene oxide quantum dots     high performance     stability    

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Enhanced permeability and biofouling mitigation of forward osmosis membranes via grafting graphene quantum

《化学科学与工程前沿（英文）》 2023年 第17卷 第10期   页码 1470-1483 doi: 10.1007/s11705-023-2329-5

摘要： In this paper, graphene oxide quantum dots with amino groups (NH2-GOQDs) were tailored to the surface of a thin-film composite (TFC) membrane surface for optimizing forward osmosis (FO) membrane performance using the amide coupling reaction. The results jointly demonstrated hydrophilicity and surface roughness of the membrane enhanced after grafting NH2-GOQDs, leading to the optimized affinity and the contact area between the membrane and water molecules. Therefore, grafting of the membrane with a concentration of 100 ppm (TFC-100) exhibited excellent permeability performance (58.32 L·m–2·h–1) compared with TFC membrane (16.94 L·m–2·h–1). In the evaluation of static antibacterial properties of membranes, TFC-100 membrane destroyed the cell morphology of Escherichia coli (E. coli) and reduced the degree of bacterial adsorption. In the dynamic biofouling experiment, TFC-100 membrane showed a lower flux decline than TFC membrane. After the physical cleaning, the flux of TFC-100 membrane could recover to 96% of the initial flux, which was notably better than that of TFC membrane (63%). Additionally, the extended Derjaguin–Landau–Verwey–Overbeek analysis of the affinity between pollutants and membrane surface verified that NH2-GOQDs alleviates E. coli contamination of membrane. This work highlights the potential applications of NH2-GOQDs for optimizing permeability and biofouling mitigation of FO membranes.

关键词： forward osmosis membrane     graphene oxide quantum dots     graft modification     anti-fouling membrane     XDLVO theory    

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标题 作者 时间 类型 操作

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

期刊论文

Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic compounds

Miao Li, Jian Li, Yuchen Lu, Cenyang Han, Xiaoxuan Wei, Guangcai Ma, Haiying Yu

期刊论文

化学量子能的发现鉴定和应用

曹栋兴

期刊论文

Improving hole transfer of boron nitride quantum dots modified PDI for efficient photodegradation

期刊论文

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

期刊论文

量子密码协议研究现状与未来发展

张雪,高飞,秦素娟,张平

期刊论文

量子网络系统研究进展与关键技术分析

李静,高飞,秦素娟,温巧燕,张平

期刊论文

Long-lasting photoluminescence quantum yield of cesium lead halide perovskite-type quantum dots

Yonghyun Kim, Huiwen Liu, Yi Liu, Boa Jin, Hao Zhang, Wenjing Tian, Chan Im

期刊论文

量子计算研究现状与未来发展

李晓巍,付祥,燕飞,钟有鹏,陆朝阳,张君华,贺煜,尉石,鲁大为,辛涛,陈济雷,林本川,张振生,刘松,陈远珍,俞大鹏

期刊论文

Design and mechanism insight on SiC quantum dots sensitized inverse opal TiO with superior photocatalytic

期刊论文

超光速研究的量子力学基础

黄志洵

期刊论文

Shear wall layout optimization of tall buildings using Quantum Charged System Search

Siamak TALATAHARI, Mahdi RABIEI

期刊论文

21世纪电子学的若干前沿课题

黄志询

期刊论文

Enhanced charge extraction for all-inorganic perovskite solar cells by graphene oxide quantum dots modified

期刊论文

Enhanced permeability and biofouling mitigation of forward osmosis membranes via grafting graphene quantum

期刊论文