Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynamics(MD)methods,provide powerful tools for the design of solid-state electrolytes.The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures.However,it relies on simulations at temperatures much higher than working temperature.This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark.We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV.The calculated diffusion barrier is 0.31 eV from both methods.The diffusion coefficients at room temperature are 4.3×10^(-9) cm^(2)⋅s^(−1) and 2.2×10^(-9) cm^(2)⋅s^(−1),respectively,from the NEB and MD methods.Our results justify the reliability of the MD method,even though high temperature simulations have to be employed to overcome the limitation on simulation time.

Improving wellbeing of community-dwelling people with mild cognitive impairment: the SENIOR (SystEm of Nudge theory based ICT applications for OldeR citizens) project

Population aging with longer life expectancy represents one of the most relevant challenges of the next future,also because of a significant proportion of older adult people may present with dementia.Motivating senior citizens with mild cognitive impairment to maintain their independence and functional abilities,improve health status and quality of life as well as social interactions,constitutes the main target of preventive medicine.According to a nudge theoretical approach,the SENIOR(SystEm of Nudge theory based ICT applications for OldeR citizens)project–developed thanks to the collaboration among Catholic University of the Sacred Heart,Bicocca University and IRCCS Auxiologico Institute in Milan(Italy)–has been designed to adopt an advanced information and communication technology coaching system able to collect and integrate physiological,psychological and behavioral data,with the final aim of interacting with community-dwelling elderly people suffering from mild cognitive impairment and of providing them personalized feedback on lifestyle management.The SENIOR project proposes to use a smart-watch app for alerting family doctors,sharing information with family members in specific cases and monitoring patients at higher risk in hospital Units,in order to ameliorate health of senior citizens with mild cognitive impairment.

Research on the construction path of the megacity from the perspective of Nudge Theory:Empirical evidence of the“Park City”construction in Chengdu Tianfu New Area

The transformation of Chengdu Tianfu New Area,a state-level new district,from the first site of constructing the“Park City”to the representative of the“Park City”,contains a unique path of“Chinese Style Governance”.To expand the diverse paths of constructing megacities,the current research references the nudge theory of behavioral science,adopts the extended case method,and takes Chengdu Tianfu New Area as a typical case to summarize the“nudge”path of“Party City”construction.The study found that the government achieves the lock-in effect by the priming mechanism and uses the nudge strategy of improving environment and guiding public opinion,thereby helping the people make free choices.It realizes the framework effect by the salience mechanism and uses the strategies of highlighting key information and optimizing information delivery methods,which directly affects the behavior of the public.It achieves the commitment effect by the comparison mechanism,including the horizontal comparison and vertical comparison strategies,and gradually realizes the policy goals.It realizes the social norm effect by the imitation mechanism and uses the strategies of creating peer pressure and playing celebrity effect,which in turn influence people’s choices.With the help of the“nudging”mechanism,the construction of the park city has realized the interactive cycle of“government output-citizen feedback”and achieved the goal of“making great change through small actions”.As a new behavioral intervention tool,“nudging”provides an alternative explanation for the construction of the park city in Tianfu New Area and opens up new ideas for the construction of megacities.This study concludes that the construction of megacities can achieve the goal of“common return”through different ways and provides practical inspiration for future urban construction.

Discussion on the Feasibility of nudge in Education

This paper first introduces the definition of nudge,the history of nudge and the advantages of nudge.This concept means a relatively subtle policy shift that encourages people to make decisions that are in their broad self-interest.It relies on insights from behavioral science,and when used ethically,it can be very helpful.Subsequently,the research results of the nudge method in public decision-making fields such as health and environmental protection are listed,inferring the feasibility of nudge method in the field of education,especially learners’specific behavior decision.Then according to the classification of the nudge method by the decision-making system,the research on nudge used in the education field is enumerated.It demonstrates that nudge still has a lot of room for expansion in the field of education.

Learning about good nutrition with the 5-color front-of-package label"Nutri-Score":an experimental study

The Nutri-Score is a 5-color front-of-pack nutrition label designed to provide consumers with an easily understandable guideline to the healthiness of food products.The impact that the Nutri-Score may have on consumers'choices is unclear since different experimental paradigms have found vastly different effect sizes.In the present study,we have investigated how student participants change a hypothetical personal 1-daydietary plan after a learning phase during which they learn about the Nutri-Scores of the available food items.Participants were instructed to compose a healthy diet plan in order that the question of whether the NutriScore would improve their ability to compose a healthy dietary plan could be investigated,independent of the question of whether they would apply this knowledge in their ordinary lives.We found a substantial(Cohen's d=0.86)positive impact on nutritional quality(as measured by the Nutrient Profiling System score of the Food Standards Agency)and a medium-sized(Cohen's d=0.43)reduction of energy content.Energy content reduction was larger for participants who had initially composed plans with higher energy content.The results suggest that the Nutri-Score has the potential to guide consumers to healthier food choices.It remains unclear,however,whether this potential will be reflected in real-life dietary choices.

The Intersection of Privacy by Design and Behavioral Economics: Nudging Users towards Privacy-Friendly Choices

This paper conducts a comprehensive review of existing research on Privacy by Design (PbD) and behavioral economics, explores the intersection of Privacy by Design (PbD) and behavioral economics, and how designers can leverage “nudges” to encourage users towards privacy-friendly choices. We analyze the limitations of rational choice in the context of privacy decision-making and identify key opportunities for integrating behavioral economics into PbD. We propose a user-centered design framework for integrating behavioral economics into PbD, which includes strategies for simplifying complex choices, making privacy visible, providing feedback and control, and testing and iterating. Our analysis highlights the need for a more nuanced understanding of user behavior and decision-making in the context of privacy, and demonstrates the potential of behavioral economics to inform the design of more effective PbD solutions.

用多普勒雷达资料调整GRAPES模式云参数对短临预报的影响

利用华南一次强降水过程,通过雷达回波反演的云雨水及模式背景场的水汽和根据雨水修订的水汽场对GRAPES模式初始场通过Nuding技术进行调整,试图改善模式的临近预报。模拟结果对比发现,模式初始场通过Nudging技术只订正云水、雨水及水汽场2种情形,对模式雷达回波的临近预报效果都有一定的改善,其中前者对0～3h的临近预报效果改善明显,而后者对0～6h的预报效果都有所改善,且后者前3h的改善效果优于前者。对比模式初始场通过Nuding技术订正修订前后的水汽场的预报效果发现,修订后的水汽场的临近预报效果优于修订前的,尤其4～6h的差异较明显。分析原因发现,模式初始场中水汽场的修订,尤其是饱和水汽的修订,对模式预报的水汽场有明显影响,从而影响到了环流场,改善了模式的雷达回波和降水的预报。

雷达反射率因子在中尺度云分辨模式初始化中的应用Ⅱ:数值模拟试验

将反演的云微物理量和垂直速度采用"牛顿连续松弛逼近"(Nudging)技术应用到GRAPES模式中,对一次梅雨锋暴雨过程进行了数值模拟。通过设计不同的试验方案,分别对水汽、液态水和垂直速度对Nudging效果以及预报结果的影响进行了考察。研究发现,采用Nudging初始化方法,可使背景场与观测反演资料相协调,实现了模式中对流的热启动,模式预报的开始时刻就产生降水,缩短Spin-up时间。水汽对降水至关重要,对降水的强度和持续时间都有重要影响;云水、雨水和垂直速度决定了初始时刻对流的强弱分布并产生降水;水平风场决定了系统的移动方向,对预报降水的落区有重要影响。模式比较成功地模拟了6 h的降水过程,中尺度天气系统的时空特征比较明显,对流中心上升速度最大值约2.0 m/s,云水含量400 hPa以上较大,最大值约1.5 g/kg,雨水含量500 hPa以下较大,最大约3.0 g/kg,底层辐合高层辐散。反演资料对降水的影响随预报时间的增加而减弱,预报1 h之内反演资料有明显影响,3 h之后的预报则主要依赖模式自身。鉴于仅使用一部雷达资料的反射率因子资料,雷达资料没有覆盖整个模式区域,天气系统被截断,反演和同化过程还采用了一些经验参数方法等原因,数值模拟结果与雷达观测之间还存在一定的差异,有待于更深入的研究。

Nudging资料同化对北极海冰密集度预报的改进

北极夏季海冰的快速减少使得北极航道提前开通成为可能。为了给北极冰区船运活动提供及时可靠有效的海冰预报保障,急需提高海冰预报水平。本文基于麻省理工大学通用环流模式（MITgcm）,使用牛顿松弛逼近（Nudging）资料同化方法将德国不莱梅大学的第二代先进微波辐射成像仪（AMSR2）海冰密集度资料同化到模式中,建立了北极海冰数值预报系统。设计试验对比3种不同Nudging系数计算方案的改进效果,结果表明选择合适参数后,不同方案均能显著改进海冰密集度初始场。通过设计有无Nudging同化的两组预报试验,结合卫星遥感海冰密集度及中国第五次北极科学考察期间＂雪龙＂船的走航海冰密集度观测数据,定量分析了Nudging同化方案对北极海冰密集度的24~120h预报结果的改进效果。结果表明,Nudging同化对120h内全北极海冰密集度的空间分布和移动单点目标的海冰密集度预报结果均有显著改善;但在海冰变化很小的情况下,Nudging同化试验的24~120h预报结果均劣于惯性预报结果,说明基于Nudging同化的数值预报系统还需进一步提高预报技巧。

基于CCSM3气候模式的同化模拟试验

基于美国NCAR及其他科学家合作发展的共同气候系统模式CCSM3,利用nudging方法开展了把15 m到465 m的次表层海温同化到该模式的研究。1980—2000年的同化试验结果表明,经过同化得到的模拟结果与实际较为一致,较好的再现了中低纬太平洋海洋和大气的平均特征和随时间演变的规律,但仍存在如海表温度偏高、降水偏强等问题。尤其是在大洋的东边界,陆地地形比较陡峭的地区,通常出现较大的偏差。

基于CESM气候模式的ENSO后报试验

基于美国国家大气研究中心(NCAR)开发的通用地球系统模式(CESM),本文设计了nudging次表层海温的同化方案,进行了后报实验。对1982-2011年后报结果的分析表明,通过nudging同化,模式对ENSO现象有一定的模拟和预报能力,对赤道太平洋SST、纬向风、降水等海洋、大气要素等的后报结果与GODAS和NCEP再分析资料较接近,可以较好地重现历次厄尔尼诺和拉尼娜事件中异常东传的过程,超前1、3、6个月时,模式预报的Nio3指数与CPC指数的相关性分别达到0.88、0.81、0.70。但模式同时也表现出一定的春季预报障碍,秋季起报的后报效果最好,春季最差。对1982/1983和1997/1999两个厄尔尼诺事件的分析表明,模式后报的纬向风、热通量、风应力等大气变量的响应较实际滞后,而海洋的变化与实际情况相似,这与我们的同化方案设置有关,即模式只同化了次表层海温,进而强迫大气的响应,从而导致大气的变化较滞后。

基于CESM气候模式的同化模拟实验

利用nudging方法将GODAS次表层海温资料同化到"通用地球系统模式"(CESM)中,并分析了同化后的海温、降水、海表面气压等海洋、气象要素。结果表明,同化后的模拟结果与GODAS、NCEP、GPCP等资料的结果较为一致,较好的再现了中低纬海洋和大气的平均特征和随时间演变的规律,NINO3指数的相关系数达到0.90。但模拟结果仍存在一些问题,如大西洋西边界流偏强,赤道辐合带降水偏多等。

非对称台风风场的动力初始化应用研究

在对比NCAR-AFWA三维Bogus(虚拟)风场及风压场方案的基础上,虚拟台风模型中的水平风场采用考虑台风移速、移向、摩擦等客观因素的非对称方案,垂直风场采用考虑高空反气旋环流的风廓线方案,然后利用Nudging动力初始化技术形成新的模式初始场。最后对"云娜"台风进行数值模拟,结果表明:通过合理引入客观因子及观测事实对台风Bogus模型进行构建,并利用同化方法使各个物理量相互协调,可以使初始场与实况更加接近,从而在一定程度上提高台风路径及强度的预报水平,并对降水分布的预报效果也有所改善。

TRMM卫星的闪电观测资料在中尺度数值模式中的Nudging同化应用研究

在以往研究的基础上,本文提出一种利用TRMM卫星闪电观测资料改善中尺度数值模式水物质初始场的Nudging同化技术,这是把物理初始化方法与Nudging同化方法相结合的一种技术。根据TRMM卫星闪电观测水平分布,对水汽和云凝结物进行Nudging同化,对积云对流参数化方案进行调整,改变模式初始水汽和云凝结物场的含量,以达到提高中尺度数值模式初始场质量的目的。本文把这种Nudging同化技术应用于一次短时降水过程的中尺度数值模拟,结果分析表明,这种Nudging同化技术有利于增加模式初始场中水汽和云凝结物含量,特别是水汽和云水的含量,实现水汽和云凝结物的合理空间分布,改善中尺度数值模式短时降水和云凝结物的预报效果,这在一定程度上验证了该Nudging同化技术的可行性。

Nudging同化方案改进及其在西北太平洋海域M_2分潮模拟中的应用

基于POM模式,以西北太平洋海域为试验海区,针对Nudging松弛项的差分方案及Nudging松弛系数进行了数值试验。结果表明,通过引入Nudging松弛项的潮波模拟结果明显优于未加Nudging松弛项的模拟结果;在松弛系数取值相等情况下,Nudging松弛项采用隐式差分方案的结果要优于采用显式差分方案的结果;Nudging松弛项差分方案不论是显式还是隐式,模拟结果的偏差都随着松弛系数的增加而逐渐减小,当松弛系数增加到最优值后,模拟结果的偏差将随着松弛系数的增加而加大;Nudging松弛项差分方案为显式时,松弛系数太大将导致模式溢出;而Nudging松弛项差分方案为隐式时,能够有效增大松弛系数的阈值。文中还给出了最优Nudging同化方案下西北太平洋海域M2分潮的同潮图。

Nudging地面加密观测改进数值模式对城市效应及其触发对流的模拟:一次夜间个例试验

城市(热力、动力、人类活动等)效应对城市及周边地区强降水有着重要的影响。由于涉及到多方面因素,在数值模式中合理描述城市效应仍然存在许多困难。采用Nudging地面加密观测间接引入城市效应(Nudg)和使用城市冠层模式直接引入城市效应(Urba)两种方式模拟了2017年5月7日发生在广东广州的一次极端降水过程。结果表明Nudging地面加密观测能够有效地在数值模式中引入城市效应,从而合理地再现出城市热岛及其触发的对流和强降水的时空演变,而使用城市冠层模式未能够模拟出城市热岛及其触发的对流和降水。具体而言,Nudg能够维持城市的热岛,在城市热岛的下风方最先触发了对流,对流快速发展并稳定维持,从而在广州城市下风(西北)方形成了强降水。然而,Urba试验中城市热岛迅速减弱消亡,从而未能在城市下风方触发出对流,导致降水模拟的失败;尽管后期在城市下风方边缘及北部山区有零星的雷达回波,但均未能够发展形成组织化的对流单体或系统。对本次强降水事件对流的触发而言,城市热岛的加热作用较城市的摩擦辐合更重要。提出的Nudging地面加密观测间接地引入城市效应的方法可用于与城市下垫面相关的各类天气事件的模拟研究。

基于CESM模式同化及后报实验的南海气候特征分析

基于气候模式CESM,利用牛顿松弛逼近(nudging)方法将次表层海温同化到海洋模式中,通过多种评估方法对1982—2011年同化和后报结果的南海海区进行分析。CESM同化和后报结果能够刻画出南海海表面温度、海表面流场、降水和850 hPa风场的空间基本特征,并且能比较好的再现海表面温度和降水随时间变化规律,nudging同化结果要优于超前1个月、3个月预报。但对南海大部分海区还存在0.5℃以内的冷偏差,流场强度模拟偏弱,850 hPa风场模拟偏强的误差。同化和后报结果表明模式对夏季和秋季海表面温度模拟效果较好,海表面温度与东亚夏季风相关性在空间分布形态及量值方面模拟较为一致,而降水与东亚夏季风相关性模拟在空间分布形态及量值方面都有一定误差。南海气候模拟难点在于其夏季海气相互作用,nudging同化结果能较好的模拟出南海北部夏季海表面温度变化对大气变化的响应,同大气模式相比考虑了南海海区的海气相互作用这一特殊性。

同化自动站资料建立三峡地区2014年1月高分辨率温度场的模拟研究

利用WRF(Weather Research Forecast)模式及其自带的Nudging同化系统,结合通过质量控制的三峡地区2 588个自动站的2014年1月观测资料,进行同化自动站观测试验,建立了三峡地区3 km高分辨率气温场,并与加入NCEP稀疏观测站点的稀疏场试验和未同化试验在月平均温度场和逐时温度变化两个方面进行了综合对比分析。结果表明:与未同化试验相比,同化自动站观测后,大部分地区平均气温场偏差减小至±0.5℃以内;平原、丘陵、山区气温逐时绝对偏差均减小至1℃以内,逐时气温的相关系数超过0.9,偏差范围减小1.14℃以上,均方根误差减幅达0.55℃以上;同化自动站观测后,泰勒图中平原和丘陵的相对标准差接近于1,山区减小至1.11。同化自动站观测试验的结果优于同化稀疏场试验,较好地建立了三峡地区2014年1月气温场,为该地区建立高分辨率温度场提供了有效参考。

First-principles computational studies on Na^(+) diffusion in Li-doped P3-type NaMnO_(2) as cathode material for Na-ion batteries

Na-ion diffusion kinetics is a key factor that decided the charge/discharge rate of the electrode materials in Na-ion batteries.In this work,two extreme concentrations of NaMnO_(2) and Na_(2/3)Li_(1/6)Mn_(5/6)O_(2) are considered,namely,the vacancy migration of Na ions in the fully intercalated and the migration of Na ions in the fully de-intercalated.The Na-vacancy and Na^(+)distribution in NaMnO_(2) migrated along oxygen dumbbell hop(ODH)and tetrahedral site hop(TSH),and the migration energy barriers were 0.374 and 0.296 eV,respectively.In NaLi_(1/6)Mn_(5/6)O_(2),the inhomogeneity of Li doping leads to the narrowing of the interlayer spacing by 0.9%and the increase of the energy barrier by 53.8%.On the other hand,due to the alleviation of Jahn-Teller effect of neighboring Mn,the bonding strength of Mn-O was enhanced,so that the energy barrier of path 2-3 in Mn-L1 and Mn-L2 was the lowest,which was 0.234 and 0.424 eV,respectively.In Na_(1/6)Li_(1/6)Mn_(5/6)O_(2),the migration energy barriers of Na-L2 and Na-L3 are 1.233 and 0.779 eV,respectively,because Li+migrates from the transition(TM)layer to the alkali metal(AM)layer with Na^(+)migration,which requires additional energy.

Nudging方法对宁蒙河段气温的模拟试验研究

气温预报的准确性是黄河流域凌汛预报的一个关键因素,黄河宁蒙河段防凌急需精细气温预报产品。利用基于WRF模式的Nudging同化方法,结合NCEP再分析资料和地面观测资料,对2018年12月宁蒙河段气温进行同化模拟试验。通过对比分析未进行同化、Grid Nudging和Spectral Nudging三种方案对气温场的模拟效果,以及宁蒙河段模拟气温与实况气温之间平均误差、均方根误差、相关系数方面的差异,发现同化试验对气温的模拟效果明显提升,并且两种Nudging试验的结果基本一致,为该地区建立凌汛期精细化气温预报提供技术支撑。