Interaction Energy Prediction of Organic Molecules using Deep Tensor Neural Network

The interaction energy of two molecules system plays a critical role in analyzing the interacting effect in molecular dynamic simulation.Since the limitation of quantum mechanics calculating resources,the interaction energy based on quantum mechanics can not be merged into molecular dynamic simulation for a long time scale.A deep learning framework,deep tensor neural network,is applied to predict the interaction energy of three organic related systems within the quantum mechanics level of accuracy.The geometric structure and atomic types of molecular conformation,as the data descriptors,are applied as the network inputs to predict the interaction energy in the system.The neural network is trained with the hierarchically generated conformations data set.The complex tensor hidden layers are simplified and trained in the optimization process.The predicted results of different molecular sys tems indica te that deep t ensor neural net work is capable to predic t the interaction energy with 1 kcal/mol of the mean absolute error in a relatively short time.The prediction highly improves the efficiency of interaction energy calculation.The whole proposed framework provides new insights to introducing deep learning technology into the interaction energy calculation.

The interaction between a screw dislocation and a wedge-shaped crack in one-dimensional hexagonal piezoelectric quasicrystals

Based on the fundamental equations of piezoelasticity of quasicrystal material,we investigated the interaction between a screw dislocation and a wedge-shaped crack in the piezoelectricity of one-dimensional hexagonal quasicrystals.Explicit analytical solutions are obtained for stress and electric displacement intensity factors of the crack,as well as the force on dislocation.The derivation is based on the conformal mapping method and the perturbation technique.The influences of the wedge angle and dislocation location on the image force are also discussed.The results obtained in this paper can be fully reduced to some special cases already available or deriving new ones.

Electromagnetic interaction between local surface plasmon polaritons and an atmospheric surface wave plasma jet

We analyze the electromagnetic interaction between local surface plasmon polaritons （SPPs） and an atmospheric surface wave plasma jet （ASWPJ） in combination with our designed discharge device. Before discharge, the excitation of the SPPs and the spatial distribution of the enhanced electric field are analyzed. During discharge, the critical breakdown electric field of the gases at atmospheric gas pressure and the surface wave of the SPPs converted into electron plasma waves at resonant points are studied. After discharge, the ionization development process of the ASWPJ is simulated using a two- dimensional fluid model. Our results suggest that the local enhanced electric field of SPPs is merely the precondition of gas breakdown, and the key mechanism in maintaining the discharge development of a low-power ASWPJ is the wave-mode conversion of the local enhanced electric field at the resonant point.

Wrinkle-crease interaction behavior simulation of a rectangular membrane under shearing

Wrinkling analysis of a rectangular membrane with a single crease under shearing is performed to understand the wrinkle-crease interaction behaviors. The crease is considered by introducing the residual stresses from creasing and the effective modulus into the baseline configuration with assumed circular cross-sectional crease geometry. The wrinkling analysis of the creased membrane is then performed by using the direct perturb-force （DP） simulation technique which is based on our modified displacement components （MDC） method. Results reveal that the crease may influence the stress transfer path in the membrane and further change the wrinkling direction. The crease appears to improve the bending stiffness of the membrane which has an effective resistance on the wrinkling evolution. The effects of the crease orientation on wrinkle-crease interaction are studied toward the end of this paper. The results show that the wrinkling amplitude, wavelength, and direction increase as the crease orientation increases, and the wrinkling number decreases with the increasing crease orientation. These results will be of great benefit to the analysis and the control of the wrinkles in the membrane structures.

Charge-transfer interaction of drug quinidine with quinol,picric acid and DDQ: Spectroscopic characterization and biological activity studies towards understanding the drug–receptor mechanism

Investigation of charge-transfer （CT） complexes of drugs has been recognized as an important phenomenon in understanding of the drug-receptor binding mechanism. Structural, thermal, morpholo-gical and biological behavior of CT complexes formed between drug quinidine （Qui） as a donor and quinol （QL）, picric acid （PA） or dichlorodicyanobenzoquinone （DDQ） as acceptors were reported. The newly synthesized CT complexes have been spectroscopically characterized via elemental analysis;infrared （IR）, Raman, 1H NMR and electronic absorption spectroscopy; powder X-ray diffraction （PXRD）;thermogravimetric （TG） analysis and scanning electron microscopy （SEM）. It was found that the obtained complexes are nanoscale, semi-crystalline particles, thermally stable and spontaneous. The molecular composition of the obtained complexes was determined using spectrophotometric titration method and was found to be 1：1 ratios （donor：acceptor）. Finally, the biological activities of the obtained CT complexes were tested for their antibacterial activities. The results obtained herein are satisfactory for estimation of drug Qui in the pharmaceutical form

ChatGPT与数字孪生教师融合:模型、应用及反思

在人工智能、大数据及虚拟现实等技术快速发展的时代,个性化教学的需求愈加迫切。ChatGPT与数字孪生技术作为新型人工智能技术,使大规模个性化教学成为现实。基于此,文章探索了ChatGPT与数字孪生教师融合的可行性,构建包括人体形象、情感支持、动作控制、智能代理四个模块的ChatGPT与数字孪生教师融合模型,分析此融合模型在教学、教研、管理、评价四个场景的应用,进而设计乡村教学场景应用框架。最后,探讨ChatGPT与数字孪生教师融合模型在教育领域面临的技术、情感和伦理挑战,提出未来ChatGPT与数字孪生教师融合模型应用可从合理运用技术、促进情感交互、恪守伦理规范三个方面进行改进,以保证该融合模型应用于教学的可行性,从而推动教学个性化,拓展其在教育领域的应用与创新。

环境规制执行互动影响工业绿色转型的空间效应研究

基于2006—2021年省级面板数据,在理论分析的基础上,借助两区制空间杜宾模型考察了环境规制执行的空间互动形式,并构建空间杜宾模型实证检验了环境规制执行互动影响工业绿色转型的空间效应,结果显示:正式环境规制表现为“竞相向上”的空间互动形式,非正式环境规制表现为“竞相向上”和“逐底竞争”并存的空间互动形式;正式环境规制和非正式环境规制的本地效应略高于空间溢出效应,地理接壤地区的总体空间效应高于地理相邻地区。因此,应从宏观视角持续优化环境治理结构,引导环境规制良性竞争;从中观视角发挥区域协同治理优势,强化环境规制互动成效;从微观视角深入落实绿色金融战略,提高绿色金融监管水平;从空间视角合理布局工业绿色产业,全面推进绿色低碳转型。

政策工具视角下中外合作办学政策变迁与发展走向

中外合作办学政策对中外合作办学事业的恢复、规范和提质增效起着重要作用。文章基于政策工具视角,对1978—2022年间与中外合作办学相关的49份政策文本进行分析发现,中外合作办学政策体系已初步形成,推动中方主动引领中外合作办学已成政策发展趋势,高质量发展是其核心目标。为促进中外合作办学高质量发展,应进一步发挥政策工具的引领作用,加强政策与实践间的紧密结合;发挥政策工具的支持作用,推动人才培养、科学研究和社会服务全面发展;发挥政策工具的革新作用,实现中外合作办学“引进来”与“走出去”双向互动发展。

珠海横琴供电局线路工区大楼碳中和建筑实施路径研究

在双碳目标推动下,建筑既需提高自身减碳能力,又需挖掘负荷柔性调节能力及与城市电网进行友好互动的能力。为打造碳中和建筑示范项目,珠海横琴供电局线路工区大楼基于当地气候特点,积极采取节能降碳技术以实现建筑低能耗运行,降低建筑自身碳排放。同时应用光储直柔系统,配置适量储能设备,提高建筑柔性负荷调节能力及电网互动能力,并结合碳抵消措施实现净零碳运行。

Numerical simulation of a possible origin of the positive radial metallicity gradient of the thick disk

We analyze the radial and vertical metallicity and [α/Fe] gradients of the disk stars of a disk galaxy simulated in a fully cosmological setting with the chemo- dynamical galaxy evolution code GCD＋. We study how the radial abundance gradients vary as a function of height above the plane and find that the metallicity （[α/Fe]） gra- dient becomes more positive （negative） with increasing height, changing sign around 1.5 kpc above the plane. At the largest vertical height （2 〈 丨z丨 〈 3 kpc）, our simulated galaxy shows a positive radial metallicity gradient. We find that the positive metallicity gradient is caused by the age-metallicity and age-velocity dispersion relation, where younger stars have higher metallicity and lower velocity dispersion. Due to the age- velocity dispersion relation, a greater fraction of younger stars reaches 丨z丨 〉 2 kpc at the outer region, because of the lower gravitational restoring force of the disk, i.e. flaring. As a result, the fraction of younger stars with higher metallicity due to the age-metallicity relation becomes higher at the outer radii, which makes the median metallicity higher at the outer radii. Combining this result with the recently observed age-metallicity and age-velocity dispersion relation for the Milky Way thick disk stars suggested by Haywood et al., we argue that the observed （small） positive radial metal- licity gradient at large heights of the Milky Way disk stars can be explained by flaring of the younger thick and/or thin disk stars.

Effects of Si^3＋ and H＋ Irradiation Friction on Tungsten Evaluated by Internal Method

Effects of Si^3＋ and H＋ irradiation on tungsten were investigated by internal friction （IF） technique. Scanning electron microscope （SEM） analysis revealed that sequential dual Si＋H irradiation resulted in more serious damage than single Si irradiation. After irradiation, the IF background was significantly enhanced. Besides, two obvious IF peaks were initially found in tem- perature range of 70～330 K in the sequential Si＋H irradiated tungsten sample. The mechanism of increased IF background for the irradiated samples was suggested to originate from the high density dislocations induced by ion irradiation. On the other hand, the relaxation peak PL and non-relaxation peak PH in the Si＋H irradiated sample were ascribed to the interaction process of hydrogen atoms with mobile dislocations and transient processes of hydrogen redistribution, respectively. The obtained experimental results verified the high sensitivity of IF method on the irradiation damage behaviors in nuclear materials.

Long-distance super-exchange and quantum magnetic relaxation in a hybrid metal–organic framework

The hybrid metal-organic framework [（CH3）2NH2]Fe（HCOO）3 with a perovskite-like structure exhibits a variety of unusual magnetic behaviors at low temperatures. While the long-distance super-exchange through the Fe-（Y-CH-O- Fe exchange path leads to a canted antiferromagnetic ordering at TN - 19 K, a second transition of magnetic blocking develops at TB- 9 K. The stair-shaped magnetization hysteresis loops below TB resemble the behaviors of resonant quantum tunneling of magnetization in single-molecular quantum magnets. Moreover, the magnetic relaxation also exhibits several features of resonant quantum relaxation, such as the exponential law with a single characteristic relaxation time, and the nonmonotonic dependence of relaxation rate on the applied magnetic field with a much faster relaxation around the resonant fields. The origin of quantum tunneling behaviors in the [（CH3）2NH2]Fe（HCOO）3 metal-organic framework is discussed in terms of magnetic phase separation due to the modification of hydrogen bonding on the long-distance super-exchange interaction.

膏盐影响烃源岩T_(max)的实质——以柴达木盆地西部古近系下干柴沟组为例

沉积盆地中的地质观察和热模拟实验研究均揭示了含膏泥岩生烃高峰提前的现象,而生烃高峰的提前量与膏岩含量之间的关系却尚未明确。选取柴达木盆地西部地区S49-1井中不同膏岩含量的下干柴沟组烃源岩粉末样品,对原样进行抽提,除去可溶有机质(SOM);取部分抽提残余物进行酸洗,除去碳酸盐;对原样和两步前处理后的固体残余物分别进行岩石热解分析。与原样的T_(max)相比,不含SOM的残余物的T_(max)更高,而去除SOM和碳酸盐矿物的样品Tmax更低,这表明含膏泥页岩中的SOM和硫酸盐矿物(石膏、硬石膏)均可促进有机质热演化。虽然后者的促进效果更为显著,但却与其硫酸盐矿物含量不成正比。这表明硫酸盐矿物与有机质的接触面积对T_(max)的影响更为重要。该结论进一步通过不同比例的干酪根与硫酸镁粉末混合物的Tmax值进行了验证。因此,硫酸盐矿物的赋存状态会直接影响有机质与硫酸盐的接触关系,进而对热演化生烃进程产生影响。

城市地下综合管廊施工风险耦合评价方法

为研究一套适用于城市地下综合管廊施工风险耦合评价方法,文中从人为、机械设备、材料、管理、环境、施工技术6个维度分析城市地下综合管廊施工风险,构建一套31个指标的城市地下综合管廊施工风险指标体系。引入风险耦合理论、机理,根据C-OWA算子可削弱专家主观经验判断的极值影响、相互作用矩阵法可同时考虑多因素之间交互作用对系统的影响,建立基于C-OWA算子理论和相互作用矩阵理论的风险评价模型,可更加科学合理地为风险指标赋值。最后以某市地下综合管廊为例,应用这种评价方法,计算得出施工风险强度为中等风险,与实际相符,验证文中方法的可行性。对高风险因素提出管控措施,有助于各单位有效控制措施、降低施工风险事故发生的概率,推进现场安全管理。

引黄灌溉入渗条件下的地下水化学演变特征

研究引黄灌溉入渗引起的地下水化学变化特征,对区域地下水水质调节和改善有着积极的指示作用。通过田间原位入渗试验,进行水田、旱田回灌过程中回灌水-地下水监测和分析,利用AquaChem水化学分析和SPSS数理统计揭示地下水化学演变规律。由试验可知,地下水化学变化特征呈现“前期骤变活跃带—中期渐变过渡带—后期平缓稳定带—停灌潜在回升带”四个演变过程,主要受回灌水的物理混合作用,伴随着水-岩物理吸附离子交换、化学溶解和溶滤等作用,特别是水田的回灌水量大,回灌水决定了地下水化学演变方向;同时,受水-岩溶滤作用,地下水化学组分Na^(+)、Cl^(-)浓度有较好的线性变化,相关系数在0.93以上,Ca^(2+)、Mg^(2+)与SO_(4)^(2-)、HCO^(-)_(3)浓度有一定的线性相关性;在停灌后,地下水蒸发浓缩作用强烈,水中各离子呈增加趋势,特别是Na^(+)、Cl^(-),停灌后需及时排水、降水。研究表明引黄灌溉不仅丰富了地下水水源,而且可以改善地下水水质。

索拉非尼和达格列净在大鼠体中药代动力学相互作用研究

目的:探究索拉非尼与达格列净在大鼠体内的药代动力学相互作用,为临床合理使用两药提供参考。方法:建立同时测定大鼠血浆中索拉非尼和达格列净血药浓度的超高效液相色谱-串联质谱(UPLC/MS/MS)方法。雄性SD大鼠随机分为5组(每组6只),包括100 mg/kg索拉非尼组、0.5 mg/kg达格列净组、1 mg/kg达格列净组、100 mg/kg索拉非尼联合0.5 mg/kg达格列净组、100 mg/kg索拉非尼联合1 mg/kg达格列净组,用于索拉非尼和达格列净药物相互作用研究。所有的样品使用验证的UPLC/MS/MS方法进行分析,主要的药动学参数通过房室式模型计算。结果:1 mg/kg达格列净使索拉非尼的C_(max)、AUC_(0-t)和AUC_(0-∞)分别增加了52.5%、38.1%和37.7%,0.5 mg/kg达格列净使索拉非尼的AUC0-t和AUC0-∞分别增加了36.3%和36.3%。结论:索拉非尼和达格列净联用时可能存在药代动力学相互作用,临床联合使用两药时应加强疗效和不良反应的监测。

不同基质养分条件下凤眼蓝入侵对两种沉水植物生长的影响

为探讨基质养分对沉水植物和入侵性浮水植物凤眼蓝种间关系的影响.选取金鱼藻、狐尾藻为研究对象,进行温室控制实验.研究结果显示:(1)基质养分显著增加了两种沉水植物的生物量、总茎长和茎节数,凤眼蓝的侵入均显著降低了两种植物的各项生长数据;(2)基质养分变化和凤眼蓝两种处理的交互作用对金鱼藻影响不显著,对狐尾藻分支数的生长指标影响显著;(3)基质养分增加对两种沉水植物与凤眼蓝的相对作用指数(RII)影响较小.研究表明凤眼蓝的入侵均降低了两种沉水植物的竞争强度,基质养分的变化改变了植物的种间关系,且改变的趋势不同.

用电信息采集系统应用现状及发展趋势

用电信息采集系统是建设智能电网的重要内容。介绍了用电信息采集系统的组成结构,分析了国内外用电信息采集系统的建设现状及应用需求,研究了用电信息采集系统通信技术及主站应用、智能费控、用电信息安全防护等关键技术,重点论述了通信网接入、信息共享与融合、海量数据处理与分析应用、移动作业、基于三网融合的采集技术、智能用电双向交互技术等用电信息采集系统未来的发展方向。

1,1'-二羟基-5,5'-联四唑二羟胺盐和CMDB推进剂组分的相互作用研究

采用DSC实验、推进剂固化实验和真空安定性实验等多种手段,研究了1,1'-二羟基-5,5'-联四唑二羟胺盐(HATO)和CMDB推进剂组分的相互作用。DSC分析结果表明,HATO和硝化纤维素(NC)、硝化甘油(NG)、吉纳(DINA)、黑索金(RDX)、奥克托金(HMX)和炭黑(CB)之间存在强烈的相互作用,以及3-硝基-1,2,4-三唑-5-酮铅(NTO-Pb)、铝(Al)之间则无明显的相互作用。70℃条件下制备出含HATO的CMDB推进剂,DSC分析表明,受硝酸酯的作用,HATO使得CMDB推进剂的热分解峰温提前,但在155℃以下,含HATO的CMDB推进剂无明显热分解过程。真空安定性试验结果表明,100℃条件下持续加热48 h,HATO的放气量为0.30 ml/g,含HATO的CMDB推进剂的放气量为0.39 ml/g。