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| 1 | New frontiers for the materials genome initiative显示文摘The Materials Genome Initiative(MGI)advanced a new paradigm for materials discovery and design,namely that the pace of new materials deployment could be accelerated through complementary efforts in theory,computation,and experiment.Along with numerous successes,new challenges are inviting researchers to refocus the efforts and approaches that were originally inspired by the MGI.In May 2017,the National Science Foundation sponsored the workshop“Advancing and Accelerating Materials Innovation Through the Synergistic Interaction among Computation,Experiment,and Theory:Opening New Frontiers”to review accomplishments that emerged from investments in science and infrastructure under the MGI,identify scientific opportunities in this new environment,examine how to effectively utilize new materials innovation infrastructure,and discuss challenges in achieving accelerated materials research through the seamless integration of experiment,computation,and theory.This article summarizes key findings from the workshop and provides perspectives that aim to guide the direction of future materials research and its translation into societal impacts. | Juan J.de Pablo Nicholas E.Jackson Michael A.Webb Long-Qing Chen Joel E.Moore Dane Morgan Ryan Jacobs Tresa Pollock Darrell G.Schlom Eric S.Toberer James Analytis Ismaila Dabo Dean M.DeLongchamp Gregory A.Fiete Gregory M.Grason Geoffroy Hautier Yifei Mo Krishna Rajan Evan J.Reed Efrain Rodriguez Vladan Stevanovic Jin Suntivich Katsuyo Thornton Ji-Cheng Zhao | 2019 | npj Computational Materials2019，，1： | 7 |
| 2 | Holocene environmental changes around Xiaohe Cemetery and its effects on human occupation, Xinjiang, China显示文摘Xiaohe 公墓考古学的地点(Cal。4-3.5 ka BP ) 是在 Xinjiang 的最重要的青铜时代地点之一,中国。尽管包围环境现在是极其干旱的沙漠,丰富的考古学的遗体显示人的职业在在 Holocene 的某些时期期间是普通的。当地区性的环境在那里是在整个 Holocene 的干旱沙漠时,地调查和 Xiaohe 公墓附近的沉积侧面的实验室分析显示那是在时期 4.8-3.5 ka BP, 2.6-2.1 ka BP 和 1.2-0.9 的地点附近的湖形成的三个事件 ka BP。似地球形状并且当水开始从 Kongque 河被导出然后推延进 Xiaohe 河盆时,水文学调查表明一个湖或湖在一个低区域形成了。在在 4.8-3.5 ka BP 之间的湖的沉积的活跃化学元素的低数量在湖显示丰富、连续的水体积;活跃化学元素的内容在 2.6-2.1 ka BP 之间增加了,但是仍然在一相对低级,建议水和减少的流入的衰退数量。在 1.2-0.9 ka BP 之间,有活跃元素的一个很高的内容,建议减少的水体积并且显示湖是停滞。相反,气候状况在那里看那的将军在这个区域在 2.9-0.9 ka BP 在 8-6 ka BP,在 6-2.9 ka BP 的一个凉爽潮湿的阶段和一个温暖干燥的阶段有一个温暖潮湿的阶段。在 Xiaohe 公墓附近的水文学进化没与气候变化有一对一的通讯。地区性的比较显示宽广规模的气候的条件通过它对 Tarim 河和 Kongque 河的水体积的影响起了一个重要作用。但是,湖的形成和他们的水平被影响了体积多少水能从 Kongque 被推延到 Xiaohe 河的似地球形状的条件控制河。Xiaohe 公墓和附近的区域的人的职业在青铜时代和 Han-Jin 时期(202 BC-420 广告) 期间对应于二个更早的湖时期,当因为减少的水体积,没有人的活动在第三个湖时期存在时。 | ZHANG Yifei MO Duowen HU Ke BAO Wenbo LI Wenying Idilisi Abuduresule Michael J. STOROZUM Tristram R. KIDDER | 2017 | Journal of Geographical Sciences2017，27，6： | 6 |
| 3 | Statistical variances of diffusional properties from ab initio molecular dynamics simulations显示文摘Ab initio molecular dynamics(AIMD)simulation is widely employed in studying diffusion mechanisms and in quantifying diffusional properties of materials.However,AIMD simulations are often limited to a few hundred atoms and a short,sub-nanosecond physical timescale,which leads to models that include only a limited number of diffusion events.As a result,the diffusional properties obtained from AIMD simulations are often plagued by poor statistics.In this paper,we re-examine the process to estimate diffusivity and ionic conductivity from the AIMD simulations and establish the procedure to minimize the fitting errors.In addition,we propose methods for quantifying the statistical variance of the diffusivity and ionic conductivity from the number of diffusion events observed during the AIMD simulation.Since an adequate number of diffusion events must be sampled,AIMD simulations should be sufficiently long and can only be performed on materials with reasonably fast diffusion.We chart the ranges of materials and physical conditions that can be accessible by AIMD simulations in studying diffusional properties.Our work provides the foundation for quantifying the statistical confidence levels of diffusion results from AIMD simulations and for correctly employing this powerful technique. | Xingfeng He Yizhou Zhu Alexander Epstein Yifei Mo | 2018 | npj Computational Materials2018，，1： | 6 |
| 4 | A CRISPR knockout negative screen reveals synergy between CDKs inhibitor and metformin in the treatment of human cancer in vitro and in vivo显示文摘Laboratory research and pharmacoepidemiology provide support for metformin as a potential antitumor agent.However,the lack of a clear understanding of the indications of metformin limits its efficacy.Here,we performed a genome-wide CRISPR knockout negative screen to identify potential targets that might synergize with metformin.Next-generation sequencing of pooled genomic DNAs isolated from surviving cells after 18 days of metformin treatment(T18)compared to those of the untreated cells at day 0(T0)yielded candidate genes.Knockdown of a group of cyclin-dependent kinases(CDKs),including CDK1,CDK4,and CDK6,confirmed the results of the screen.Combination treatment of the CDKs inhibitor abemaciclib with metformin profoundly inhibited tumor viability in vitro and in vivo.Although cell cycle parameters were not further altered under the combination treatment,investigation of the metabolome revealed significant changes in cell metabolism,especially with regard to fatty acid oxidation,the tricarboxylic acid cycle and aspartate metabolism.Such changes appeared to be mediated through inhibition of the mTOR pathway.Collectively,our study suggests that the combination of CDKs inhibitor with metformin could be recognized as a potential therapy in future clinical applications. | Yarui Ma Qing Zhu Junbo Liang Yifei Li Mo Li Ying Zhang Xiaobing Wang Yixin Zeng Yuchen Jiao | 2020 | Signal Transduction and Targeted Therapy2020，5，1： | 1 |
| 5 | Low-carbohydrate diets lead to greater weight loss and better glucose homeostasis than exercise: a randomized clinical trial显示文摘Lifestyle interventions,including dietary adjustments and exercise,are important for obesity management.This study enrolled adults with overweight or obesity to explore whether either low-carbohydrate diet(LCD)or exercise is more effective in metabolism improvement.Forty-five eligible subjects were randomly divided into an LCD group(n=22)and an exercise group(EX,n=23).The subjects either adopted LCD(carbohydrate intake<50 g/day)or performed moderate-to-vigorous exercise(≥30 min/day)for 3 weeks.After the interventions,LCD led to a larger weight loss than EX(−3.56±0.37 kg vs.−1.24±0.39 kg,P<0.001),as well as a larger reduction in fat mass(−2.10±0.18 kg vs.−1.25±0.24 kg,P=0.007)and waist circumference(−5.25±0.52 cm vs.−3.45±0.38 cm,P=0.008).Both interventions reduced visceral and subcutaneous fat and improved liver steatosis and insulin resistance.Triglycerides decreased in both two groups,whereas low-density lipoprotein cholesterol increased in the LCD group but decreased in the EX group.Various glycemic parameters,including serum glycated albumin,mean sensor glucose,coefficient of variability(CV),and largest amplitude of glycemic excursions,substantially declined in the LCD group.Only CV slightly decreased after exercise.This pilot study suggested that the effects of LCD and exercise are similar in alleviating liver steatosis and insulin resistance.Compared with exercise,LCD might be more efficient for weight loss and glucose homeostasis in people with obesity. | Lingli Cai Jun Yin Xiaojing Ma Yifei Mo Cheng Li Wei Lu Yuqian Bao Jian Zhou Weiping Jia | 2021 | Frontiers of Medicine2021，15，3： | 1 |
| 6 | A compass time-space model-based virtual IP routing scheme for NTSN satellite constellations显示文摘Recently,Non-Terrestrial Satellite Networks(NTSTs)have gained more and more attentions due to global coverage,low latency,and high-speed communications.The routing scheme is one of the primary challenges for NTSNs,due to the mega scale of an NTSN constellation and the dynamic topology feature.To solve many pressing problems,a Compass time-space Model-based Virtual IP(CMVIP)routing scheme is proposed in this paper.In order to compensate for discontinuities in existing topology models,a compass-shaped time-space model is proposed.It can be adapted with Inter-Satellite-Link(ISL)and Ground-Satellite-Link(GSL)transmissions.A distributed algorithm with multiple optimization objectives and multiple constraints is applied for routing path discovery.To more realistically verify the specific scheme,a traffic model that supports two different services is proposed.Access and bearer services are the two main applications of an NTSN.Experimental results demonstrate that the proposed scheme achieves superior Qualityof-Service(QoS)performance.In addition,comparison results demonstrate that the CMVIP routing scheme is superior to the Virtual-Topology-based Shortest Path(VT-SP)routing algorithm. | Yifei JIANG Shufan WU Qiankun MO | 2023 | Chinese Journal of Aeronautics2023，36，9： | 0 |
| 7 | Roadmap for rechargeable batteries:present and beyond显示文摘Rechargeable batteries currently hold the largest share of the electrochemical energy storage market,and they play a major role in the sustainable energy transition and industrial decarbonization to respond to global climate change.Due to the increased popularity of consumer electronics and electric vehicles,lithium-ion batteries have quickly become the most successful rechargeable batteries in the past three decades,yet growing demands in diversified application scenarios call for new types of rechargeable batteries.Tremendous efforts are made to developing the next-generation post-Li-ion rechargeable batteries,which include,but are not limited to solid-state batteries,lithium–sulfur batteries,sodium-/potassium-ion batteries,organic batteries,magnesium-/zinc-ion batteries,aqueous batteries and flow batteries.Despite the great achievements,challenges persist in precise understandings about the electrochemical reaction and charge transfer process,and optimal design of key materials and interfaces in a battery.This roadmap tends to provide an overview about the current research progress,key challenges and future prospects of various types of rechargeable batteries.New computational methods for materials development,and characterization techniques will also be discussed as they play an important role in battery research. | Sen Xin Xu Zhang Lin Wang Haijun Yu Xin Chang Yu-Ming Zhao Qinghai Meng Pan Xu Chen-Zi Zhao Jiahang Chen Huichao Lu Xirui Kong Jiulin Wang Kai Chen Gang Huang Xinbo Zhang Yu Su Yao Xiao Shu-Lei Chou Shilin Zhang Zaiping Guo Aobing Du Guanglei Cui Gaojing Yang Qing Zhao Liubing Dong Dong Zhou Feiyu Kang Hu Hong Chunyi Zhi Zhizhang Yuan Xianfeng Li Yifei Mo Yizhou Zhu Dongfang Yu Xincheng Lei Jianxiong Zhao Jiayi Wang Dong Su Yu-Guo Guo Qiang Zhang Jun Chen Li-Jun Wan | 2024 | Science China Chemistry2024，67，1： | 0 |
| 8 | From atomistic modeling to materials design:computation-driven material development in lithium-ion batteries显示文摘As an advanced energy storage system,lithium-ion batteries play an essential role in modern technologies.Despite their ubiquitous success,there is a great demand for continuous improvements of the battery performance,including higher energy density,lower safety risk,longer cycling life,and lower cost.Such performance improvement requires the design and development of novel electrode and electrolyte materials that exhibit desirable properties and satisfy strict requirements.Atomistic modeling can provide a unique perspective to fundamentally understand and rationally design battery materials.In this paper,we review a few recent successful examples of computation-driven discovery and design in electrode and electrolyte materials.Particularly,we highlight how atomistic modeling can reveal the underlying mechanisms,predict the important properties,and guide the design and engineering of electrode and electrolyte materials.We have a conclusion with a discussion of the unique capability of atomistic modeling in battery material development and provide a perspective on future challenges and directions for computation-driven battery material developments. | Xiangrong Li Xiang Chen Qiang Bai Yifei Mo Yizhou Zhu | 2024 | Science China Chemistry2024，67，1： | 0 |
| 9 | Discrepancies and error evaluation metrics for machine learning interatomic potentials显示文摘Machine learning interatomic potentials(MLIPs)are a promising technique for atomic modeling.While small errors are widely reported for MLIPs,an open concern is whether MLIPs can accurately reproduce atomistic dynamics and related physical properties in molecular dynamics(MD)simulations.In this study,we examine the state-of-the-art MLIPs and uncover several discrepancies related to atom dynamics,defects,and rare events(REs),compared to ab initio methods.We find that low averaged errors by current MLIP testing are insufficient,and develop quantitative metrics that better indicate the accurate prediction of atomic dynamics by MLIPs.The MLIPs optimized by the RE-based evaluation metrics are demonstrated to have improved prediction in multiple properties.The identified errors,the evaluation metrics,and the proposed process of developing such metrics are general to MLIPs,thus providing valuable guidance for future testing and improvements of accurate and reliable MLIPs for atomistic modeling. | Yunsheng Liu Xingfeng He Yifei Mo | 2023 | npj Computational Materials2023，，1： | 0 |
| 10 | Decreasing complexity of glucose time series derived from continuous glucose monitoring is correlated with deteriorating glucose regulation显示文摘Most information used to evaluate diabetic statuses is collected at a special time-point,such as taking fasting plasma glucose test and providing a limited view of individual’s health and disease risk.As a new parameter for continuously evaluating personal clinical statuses,the newly developed technique“continuous glucose monitoring”(CGM)can characterize glucose dynamics.By calculating the complexity of glucose time series index(CGI)with refined composite multi-scale entropy analysis of the CGM data,the study showed for the first time that the complexity of glucose time series in subjects decreased gradually from normal glucose tolerance to impaired glucose regulation and then to type 2 diabetes(P for trend<0.01).Furthermore,CGI was significantly associated with various parameters such as insulin sensitivity/secretion(all P<0.01),and multiple linear stepwise regression showed that the disposition index,which reflectsβ-cell function after adjusting for insulin sensitivity,was the only independent factor correlated with CGI(P<0.01).Our findings indicate that the CGI derived from the CGM data may serve as a novel marker to evaluate glucose homeostasis. | Cheng Li Xiaojing Ma Jingyi Lu Rui Tao Xia Yu Yifei Mo Wei Lu Yuqian Bao Jian Zhou Weiping Jia | 2023 | Frontiers of Medicine2023，17，1： | 0 |
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