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| 1 | Interface structure prediction via CALYPSO method显示文摘The atomistic structures of solid–solid interfaces are of fundamental interests for understanding physical properties of interfacial materials. However, determination of interface structures faces a substantial challenge, both experimentally and theoretically. Here, we propose an efficient method for predicting interface structures via the generalization of our in-house developed CALYPSO method for structure prediction. We devised a lattice match toolkit that allows us to automatically search for the optimal latticematched superlattice for construction of the interface structures. In addition, bonding constraints(e.g.,constraints on interatomic distances and coordination numbers of atoms) are imposed to generate better starting interface structures by taking advantages of the known bonding environment derived from the stable bulk phases. The interface structures evolve by following interfacially confined swarm intelligence algorithm, which is known to be efficient for exploration of potential energy surface. The method was validated by correctly predicting a number of known interface structures with only given information of two parent solids. The application of the developed method leads to prediction of two unknown grain boundary(GB) structures(r-GB and p-GB) of rutile TiO_2 ∑5(2 1 0) under an O reducing atmosphere that contained Ti^(3+)as the result of O defects. Further calculations revealed that the intrinsic band gap of p-GB is reduced to 0.7 eV owing to substantial broadening of the Ti-3 d interfacial levels from Ti^(3+)centers.Our results demonstrated that introduction of grain boundaries is an effective strategy to engineer the electronic properties and thus enhance the visible-light photoactivity of TiO_2. | Bo Gao Pengyue Gao Shaohua Lu Jian Lv Yanchao Wang Yanming Ma | 2019 | Science Bulletin2019，64，5： | 4 |
| 2 | Effects of the actuation waveform on the drop size reduction in drop-on-demand inkjet printing显示文摘In this study the effects of the actuation waveforms on the droplet generation in a drop-on-demand inkjet printing are studied systematically by numerical simulations.Two different types of waveforms,namely the unipolar and bipolar actuations,are investigated for three fluids with different physical properties.We focus on two key parameters,which are the dwell time and the velocity amplitude.For the unipolar driving,the ejection velocity and the ejected liquid volume are both increased as the velocity amplitude becomes larger.The dwell time only has minor effects on both the ejection velocity and the ejected liquid volume.The ejection velocity decreases significantly for large liquid viscosity,while the influences of viscosity on the ejected liquid volume are much weaker.Four different droplet morphologies and the corresponding parameter ranges are identified.The droplet radius can be successfully reduced to about 40%e of the nozzle exit radius.For the bipolar waveforms,same droplet morphologies are observed but with shifted boundaries in the phase space.The minimal radius of stable droplet produced by the bipolar waveforms is even smaller compared to the unipolar ones. | Anas Bin Aqeel Muhammad Mohasan Pengyu Lv Yantao Yang Huiling Duan | 2020 | Acta Mechanica Sinica2020，36，5： | 2 |
| 3 | Mechanism of enhanced carbon cathode performance by nitrogen doping in lithium-sulfur battery:A X-ray absorption spectroscopic study显示文摘 | Zhu Pengyu Song Jiangxuan Lv Dongping | 2014 | Journal of Physical Chemistry C2014，118，15： | 1 |
| 4 | Metalloporphyrin-based covalent organic frameworks composed of the electron donor-acceptor dyads for visible-light-driven selective CO2 reduction显示文摘The visible-light-driven photocatalytic CO2 reduction with high efficiency is highly desirable but challenging.Herein,we present porphyrin-tetraphenylethene-based covalent organic frameworks(MP-TPE-COF,where M=H2,Co and Ni;TPE=4,4′,4″,4?-(ethane-1,1,2,2-tetrayl)tetrabenzaldehyde;COF=covalent organic framework)as ideal platforms for understanding photocatalytic CO2 reduction at molecular level.Experimental and theoretical investigations have demonstrated crucial roles of metalloporphyrin units in selective adsorption,activation and conversion of CO2 as well as in the separation of charge carriers and electron transfer,thus allowing for flexible modulation of photocatalytic activity and selectivity.Co P-TPE-COF exhibits high CO evolution rate of 2,414μmol g-^1 h^-1 with the selectivity of 61%over H2 generation under visible-light irradiation,while Ni P-TPE-COF provides CO evolution rate of 525μmol g^-1 h^-1 and 93%selectivity with superior durability.Moreover,the photocatalytic system is feasible for the simulated flue gas,which provides CO evolution rate of 386μmol g-1 h-1 and selectivity of 77%.This work provides in-depth insight into the structure-activity relationships toward the activation and photoreduction of CO2. | Haowei Lv Rongjian Sa Pengyue Li Daqiang Yuan Xinchen Wang Ruihu Wang | 2020 | Science China Chemistry2020，63，9： | 1 |
| 5 | Effects of nozzle and fluid properties on the drop formation dynamics in a drop-on-demand inkjet printing显示文摘The droplet formation dynamics of a Newtonian liquid in a drop-on-demand (DOD) inkjet process is numerically investigated by using a volume-of-fluid (VOF) method. We focus on the nozzle geometry, wettability of the interior surface, and the fluid properties to achieve the stable droplet formation with higher velocity. It is found that a nozzle with contracting angle of 45° generates the most stable and fastest single droplet, which is beneficial for the enhanced printing quality and high-throughput printing rate. For this nozzle with the optimal geometry, we systematically change the wettability of the interior surface, i.e., different contact angles. As the contact angle increases, pinch-off time increases and the droplet speed reduces. Finally, fluids with different properties are investigated to identify the printability range. | A. B. AQEEL M. MOHASAN Pengyu LV Yantao YANG Huiling DUAN | 2019 | Applied Mathematics and Mechanics(English Edition)2019，40，9： | 1 |
| 6 | An automated predictor for identifying transition states in solids显示文摘The minimum energy path(MEP)and transition state are two key parameters in the investigation of the mechanisms of chemical reactions and structural phase transformations.However,determination of transition paths in solids is challenging.Here,we present an evolutionary method to search for the lowest energy path and the transition state for pressure-induced structural transformations in solids without any user input or prior knowledge of possible paths.Instead,the initial paths are chosen stochastically by connecting randomly selected atoms from the initial to final structure.The MEP of these trials paths were computed and ranked in order of their energies.The matrix particle swarm optimization algorithm is then used to generate improved transition paths.The procedure is repeated until the lowest energy MEP is found.This method is validated by reproducing results of several known systems.The new method also successfully located the MEP for the direct low-temperature pressure induced transformation of face centered-cubic(FCC)silicon to the simple hexagonal(sh)phase and FCC lithium to a complex body centered-cubic cI16 high-pressure phase.The proposed method provides a convenient,robust,and reliable approach to identify the MEP of phase transformations.The method is general and applicable to a variety of problems requiring the location of the transition state. | Ketao Yin Pengyue Gao Xuecheng Shao Bo Gao Hanyu Liu Jian Lv John S.Tse Yanchao Wang Yanming Ma | 2020 | npj Computational Materials2020，，1： | 0 |
| 7 | Theoretical and experimental investigation of the resonance responses and chaotic dynamics of a bistable laminated composite shell in the dynamic snap-through mode显示文摘The dynamic model of a bistable laminated composite shell simply supported by four corners is further developed to investigate the resonance responses and chaotic behaviors.The existence of the 1:1 resonance relationship between two order vibration modes of the system is verified.The resonance response of this class of bistable structures in the dynamic snap-through mode is investigated,and the four-dimensional(4D)nonlinear modulation equations are derived based on the 1:1 internal resonance relationship by means of the multiple scales method.The Hopf bifurcation and instability interval of the amplitude frequency and force amplitude curves are analyzed.The discussion focuses on investigating the effects of key parameters,e.g.,excitation amplitude,damping coefficient,and detuning parameters,on the resonance responses.The numerical simulations show that the foundation excitation and the degree of coupling between the vibration modes exert a substantial effect on the chaotic dynamics of the system.Furthermore,the significant motions under particular excitation conditions are visualized by bifurcation diagrams,time histories,phase portraits,three-dimensional(3D)phase portraits,and Poincare maps.Finally,the vibration experiment is carried out to study the amplitude frequency responses and bifurcation characteristics for the bistable laminated composite shell,yielding results that are qualitatively consistent with the theoretical results. | Meiqi WU Pengyu LV Hongyuan LI Jiale YAN Huiling DUAN Wei ZHANG | 2024 | Applied Mathematics and Mechanics(English Edition)2024，45，4： | 0 |
| 8 | Structure search of two-dimensional systems using CALYPSO methodology显示文摘The dimensionality of structures allows materials to be classified into zero-, one-, two-, and threedimensional systems. Two-dimensional (2D) systems have attracted a great deal of attention andtypically include surfaces, interfaces, and layered materials. Due to their varied properties, 2D systemshold promise for applications such as electronics, optoelectronics, magnetronics, and valleytronics.The design of 2D systems is an area of intensive research because of the rapid development of abinitio structure-searching methods. In this paper, we highlight recent research progress on acceleratingthe design of 2D systems using the CALYPSO methodology. Challenges and perspectives for futuredevelopments in 2D structure prediction methods are also presented. | Pengyue Gao Bo Gao Shaohua Lu Hanyu Liu Jian Lv Yanchao Wang Yanming Ma | 2022 | Frontiers of physics2022，17，2： | 0 |
| 9 | Cavity dynamics of water drop impact onto immiscible oil pool with different viscosity显示文摘In this work,we numerically study the impact of a water droplet onto a deep oil pool.Two fluids are immiscible and the viscosity of the pool liquid is changed systematically.We focus on the cavity dynamics during the impact and especially the effects of the pool liquid viscosity and the impacting velocity.For the parameter range explored,we identify the regime where splashing occurs with corolla breaking into droplets,and the regime where no splashing is observed.Similarity is found for the time evolution of cavity depth for fixed impact velocity and different viscosity,if the cavity depth and time are nondimensionalized by the maximal depth and the time when the maximal depth is reached.Effective power-law scalings are also proposed to describe the dependence of the maximal cavity depth and the corresponding time on the impact velocity and pool liquid viscosity,in the term of Froude and Reynolds numbers. | Muhammad Mohasan Anas Bin Aqeel Pengyu Lv Yantao Yang Huiling Duan | 2021 | Acta Mechanica Sinica2021，37，3： | 0 |
| 10 | Intelligent Shape-Morphing Micromachines显示文摘Intelligent machines are capable of switching shape configurations to adapt to changes in dynamic environments and thus have offered the potentials in many applications such as precision medicine,lab on a chip,and bioengineering.Even though the developments of smart materials and advanced micro/nanomanufacturing are flouring,how to achieve intelligent shapemorphing machines at micro/nanoscales is still significantly challenging due to the lack of design methods and strategies especially for small-scale shape transformations.This review is aimed at summarizing the principles and methods for the construction of intelligent shape-morphing micromachines by introducing the dimensions,modes,realization methods,and applications of shape-morphing micromachines.Meanwhile,this review highlights the advantages and challenges in shape transformations by comparing micromachines with the macroscale counterparts and presents the future outlines for the next generation of intelligent shape-morphing micromachines. | Qianying Chen Pengyu Lv Jianyong Huang Tian-Yun Huang Huiling Duan | 2021 | Research2021，，1： | 0 |
| 11 | Solid–Liquid Composites with High Impact Resistance显示文摘Solid–liquid composites(SLCs)with novel thermal/electronic/mechanical properties imparted by programmable and functional liquid inclusions have attracted considerable research interest in recent years,and are widely used in smart electronics and soft robotics.The feasible application of SLCs requires that they exhibit excellent static physical properties as well as dynamic impact resistance to satisfy complex service conditions,such as drops and impacts.This paper examined the impact resistance of SLCs fabricated by using microfluidic 3D printing.The results of dynamic split-Hopkinson pressure bar(SHPB)tests showed that the performance of the fabricated SLCs improved in terms of energy dissipation and impact resistance compared with pristine materials.In case of dynamic impact in the strain rates ranging from 100 to 400s−1,the SLC specimen deformed without fracture,and its energy dissipation was dominated by the viscosity of the liquid inclusions.For dynamic impact in the strain rates ranging from 500 to 800s−1,the SLC specimen fractured and its energy dissipation was determined by the volume fraction of the liquid inclusions.Thus,the energy dissipation of the SLCs could be tuned by regulating the viscosity and volume fraction of the liquid inclusions to satisfy the requirements of protection against different strain rates.Furthermore,the process of fracture of the SLCs under the dynamic SHPB tests was recorded and analyzed by using a high-speed camera.The results showed that distributed liquid inclusions changed the paths of crack propagation to enhance energy dissipation in the SLCs.This study experimentally verified the enhancement in the energy dissipation of SLCs,and provided design strategies for developing multifunctional SLCs with high impact resistance. | Miao Yu Xiying Li Pengyu Lv Huiling Duan | 2021 | Acta Mechanica Solida Sinica2021，34，6： | 0 |
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