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| Open AccessAtomic stiffness for bulk modulus prediction and high-throughput screening of ultraincompressible crystals
Fast and accurate prediction of bulk moduli for diverse materials is challenging. Here, the authors introduce the concept of atomic stiffness to accelerate bulk modulus prediction and high-throughput screening of ultra-incompressible crystals.
- Ruihua Jin
- , Xiaoang Yuan
- & Enlai Gao
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| Open AccessData-driven discovery of dimensionless numbers and governing laws from scarce measurements
Dimension reduction techniques allow to simplify complex process design and system optimization in various engineering problems. The authors propose here a machine learning approach to discover dominant dimensionless numbers and governing laws from scarce measurement data.
- Xiaoyu Xie
- , Arash Samaei
- & Zhengtao Gan
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| Open AccessSymmetry-breaking in patch formation on triangular gold nanoparticles by asymmetric polymer grafting
Patchy nanoparticles are desirable building blocks for the guided assembly of functional superstructures. Here, the authors demonstrate quantitative control over asymmetric polymer grafting on triangular Au nanoprisms based on polymer scaling theory.
- Ahyoung Kim
- , Thi Vo
- & Qian Chen
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| Open AccessTopology mediates transport of nanoparticles in macromolecular networks
Macromolecular networks relevant for biological processes and technological applications, are often characterized by complex architectures. The authors uncover the impact of topology on the properties of nanoparticle transport in macromolecular networks.
- Xiaobin Dai
- , Xuanyu Zhang
- & Li-Tang Yan
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| Open AccessDislocation avalanches are like earthquakes on the micron scale
Metallic microsamples deform in a sequence of abrupt strain bursts. Here, the authors demonstrate by analysing the elastic waves emitted by these bursts that this intermittent process resembles earthquakes in several aspects, although on completely different spatial and temporal scales.
- Péter Dusán Ispánovity
- , Dávid Ugi
- & István Groma
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| Open AccessKeyhole fluctuation and pore formation mechanisms during laser powder bed fusion additive manufacturing
Understanding the keyhole porosity formation is important in laser powder bed fusion. Here the authors reveal the dynamics of keyhole fluctuation, and collapse that induces bubble formation with three main stages of evolution; growth, shrinkage, and being captured by the solidification front.
- Yuze Huang
- , Tristan G. Fleming
- & Peter D. Lee
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| Open AccessUniversal scaling laws of keyhole stability and porosity in 3D printing of metals
Identifying scaling laws in metal 3D printing is key to process optimization and materials development. Here the authors report scaling laws to quantify correlation between process parameters, keyhole stability and pore formation by high-speed synchrotron X-ray imaging and multiphysics modeling.
- Zhengtao Gan
- , Orion L. Kafka
- & Wing Kam Liu
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| Open AccessCombinatorial entropy behaviour leads to range selective binding in ligand-receptor interactions
Multivalent ligand-receptor interactions enhance binding selectivity in biological systems, and may be exploited to design synthetic systems. Here the authors demonstrate a multivalent behavior where the ability to bind the target occurs when the receptor density is within a specific range.
- Meng Liu
- , Azzurra Apriceno
- & Stefano Angioletti-Uberti
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| Open AccessDetermining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates
Adsorption of molecules at surfaces is at the basis of many processes in chemistry. Here the authors propose an approach to determine the adsorption energies of different chemical species on a variety of solid surfaces based on fundamental and accessible properties of adsorbate and surface atoms.
- Wang Gao
- , Yun Chen
- & Qing Jiang
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| Open AccessAn unexpected N-dependence in the viscosity reduction in all-polymer nanocomposite
Addition of small nanoparticles into polymer melt can lead to decrease in viscosity but the underlying mechanism for such viscosity reduction remains unclear. Here, the authors investigate the reduction in viscosity by large-scale molecular dynamics simulation and experimental rheology measurements for an all-polymer nanocomposite formed by linear polystyrene chains and PS single-chain nanoparticle.
- Tao Chen
- , Huan-Yu Zhao
- & Zhao-Yan Sun
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| Open AccessStatistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals
Assessing catalytic mechanisms using DFT calculations greatly aids catalyst design, but is impractical for large molecules. Here the authors develop a statistical learning-based thermochemical model for estimating adsorption of organics onto metals, retaining DFT accuracy while reducing the number of calculations by a factor of 20.
- Rodrigo García-Muelas
- & Núria López
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Article
| Open AccessMicrokinetics of alcohol reforming for H2 production from a FAIR density functional theory database
The production of hydrogen from biomass is of fundamental importance for a sustainable future. Here, the authors present a multiscale method that allows the formulation of scaling relationships and microkinetics of C1-C2 alcohol decomposition based on a density functional theory open database.
- Qiang Li
- , Rodrigo García-Muelas
- & Núria López
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Article
| Open AccessProgramming temporal shapeshifting
Actuation of shape-shifting materials has typically required an external trigger. Here, the authors design a shape-memory hydrogel, regulated by a dual network of covalent and temporary hydrogen bonds, whose actuations are encoded by an intrinsic temporal mechanism.
- Xiaobo Hu
- , Jing Zhou
- & Sergei S. Sheiko
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Article
| Open AccessA scaling law for random walks on networks
Random walks on a network describe the dynamics of many natural and artificial systems. Here, Perkins et al.study the path distribution—characterizing how the walker moves—and find that it is either finite, stretched exponential or power law for any random walk on a finite network.
- Theodore J. Perkins
- , Eric Foxall
- & Roderick Edwards
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| Open AccessUniversal dispersion of surface plasmons in flat nanostructures
The dimensionality of nanostructures is important in determining their properties. Using electron spectroscopy, Schmidt et al. systematically study the plasmonic modes in silver nanodisks as they vary their dimensionality, and find that they can be scaled to the film and edge modes of extended silver films.
- Franz-Philipp Schmidt
- , Harald Ditlbacher
- & Joachim R. Krenn
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| Open AccessScaling laws for van der Waals interactions in nanostructured materials
Van der Waals interactions have a large influence on phenomena that occur at short-length scales. Gobre et al.demonstrate that van der Waals interactions in low-dimensional materials act at very large distances, and can significantly influence the self-assembly of nanostructured systems.
- Vivekanand V. Gobre
- & Alexandre Tkatchenko
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Observation of the Kibble–Zurek scaling law for defect formation in ion crystals
The formation of defects in numerous systems is believed to follow universal scaling laws arising from the Kibble–Zurek mechanism. Ulm et al.measure this scaling law for defects created in ion Coulomb crystals, confirming the predicted behaviour for a system of 16 ions.
- S. Ulm
- , J. Roßnagel
- & K. Singer
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Topological defect formation and spontaneous symmetry breaking in ion Coulomb crystals
The Kibble–Zurek mechanism describes the formation of topological defects in systems undergoing continuous phase transitions, and predicts a power law for their density. Pyka et al. create defects in ion coulomb crystals and observe their scaling behaviour in the context of the Kibble–Zurek theory.
- K. Pyka
- , J. Keller
- & T. E. Mehlstäubler