Article
Materials Science, Multidisciplinary
M. Shafayet Zamil, Duane P. Harland, Brian K. Fisher, Michael G. Davis, James R. Schwartz, Anja Geitmann
Summary: Research has shown that hair fiber growth is influenced by a variety of biological, biochemical, and biomechanical factors, with biomechanical factors playing a largely unknown role. A multiscale mechanical modeling approach revealed that biomechanical features such as follicle geometry and keratinization-mediated hardening are likely crucial in hair fiber protrusion. Fine tuning biomechanical parameters is proposed as a key strategy to ensure smooth hair growth.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Niloufar Khodaei, Andre Bernard Phillion
Summary: A multi-scale approach is proposed for simulating hot tearing during the DC casting of aluminum alloys, combining macro-scale finite element simulation with meso-scale multi-physics granular model to predict hot tears initiation, growth, and propagation. The approach highlights the impact of variations in casting speed and heat extraction on deformation state, cooling rate, and thermal gradient, which further influence strain rate, grain size, permeability, and feeding coefficient. Hot tearing formation maps developed using this approach demonstrate sensitivity to processing parameters and alloy composition, predicting hot tearing locations for alloys AA5182 and AA3104.
METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Benedikt Zerulla, Marjan Krstic, Dominik Beutel, Christof Holzer, Christof Woell, Carsten Rockstuhl, Ivan Fernandez-Corbaton
Summary: Recent advances in fabrication techniques in nanoscience and molecular materials have opened up new possibilities for tailoring material properties in silico. Accurate and computationally efficient theoretical models are crucial for designing new materials and interpreting experimental results. This paper presents a multi-scale approach that combines quantum mechanical molecular simulations with solution of Maxwell's equations to compute the electromagnetic response of macroscopic devices containing molecular materials, providing insights into experimental results.
ADVANCED MATERIALS
(2022)
Article
Engineering, Mechanical
Jeffrey M. Staniszewski, Steven E. Boyd, Travis A. Bogetti
Summary: Ultra-high molecular weight polyethylene (UHMWPE) composites are commonly used in protective armor systems, and the design of such systems has traditionally relied on empirical studies, which can be costly and time consuming. A multi-scale, finite element-based representative volume element (RVE) approach has been developed to capture the ply-level material nonlinearity and strain-induced fiber reorientation of UHMWPE composites subjected to low-velocity impact (LVI) loading. This approach accurately predicts the impact performance of UHMWPE composite materials and can be used to evaluate various laminate architectures and processing conditions.
INTERNATIONAL JOURNAL OF IMPACT ENGINEERING
(2022)
Article
Polymer Science
Fabian Ricardo, Diego Pradilla, Ricardo Luiz, Oscar Alberto Alvarez Solano
Summary: This study employs a multi-scale approach to analyze the effects of variations in molecular, microscopic and macroscopic scales on microencapsulation by interfacial polymerization. The study quantifies the impact of formulation, composition and pH changes on the properties of microcapsules, as well as tests a method for measuring the strength of microcapsules. The research shows that greater amine functionality leads to stronger crosslinking, decreased xylene release rate, and improved appearance of microcapsules.
Article
Environmental Sciences
Natalia Serpetti, Steven Benjamins, Stevie Brain, Maurizio Collu, Bethany J. Harvey, Johanna J. Heymans, Adam D. Hughes, Denise Risch, Sophia Rosinski, James J. Waggitt, Ben Wilson
Summary: Aquaculture and marine renewable energy are key sectors in Europe's Blue Economy, and utilizing Multi-Purpose Platforms (MPPs) to co-locate aquaculture systems and Marine Renewable Energy (MRE) devices is proposed as a solution. A high-resolution spatiotemporal Ecospace model was used to assess the impacts of MPP configurations on the surrounding ecosystem and how these impacts cascade through the food web.
FRONTIERS IN MARINE SCIENCE
(2021)
Article
Computer Science, Artificial Intelligence
Cathal Hoare, Reihaneh Aghamolaei, Muireann Lynch, Ankita Gaur, James O'Donnell
Summary: This paper describes the use of linked data approaches to permit queries across large, diverse information sources to provide reasoning about complex questions at multiple scales; this approach provides decision makers with integrated information to help them understand and address the potential impacts of infrastructure changes.
ADVANCED ENGINEERING INFORMATICS
(2022)
Article
Astronomy & Astrophysics
Thomas M. Cross, David M. Benoit, Marco Pignatari, Brad K. Gibson
Summary: This work presents a new approach implemented in the Prometheus code to model synthetic rovibrational spectra for all molecules of astrophysical interest. The study evaluates the accuracy of this method by analyzing four diatomic molecules and shows that the simple model achieves better approximation of real spectra. The results are compared with high-resolution spectral data, revealing a decrease in modeling accuracy for rovibrational transitions away from the band origin, highlighting the need for further adaptation of the theory.
ASTROPHYSICAL JOURNAL
(2022)
Article
Materials Science, Multidisciplinary
Abu Bakar Siddique, Tariq A. Khraishi
Summary: Discrete dislocation dynamics (DDD) codes allow researchers to study the mechanical behavior of materials based on their composition and microstructure. This article incorporates a misfit particle model into a 3D DDD code to investigate the strength of solid solutions and compares the results with experimental data. The study finds good agreement between simulation and experimental results, and explores the relationship between strength differentials and solute concentrations.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Environmental Sciences
Hanyu Zhang, Lin Liu, Wei Jiao, Kai Li, Lizhi Wang, Qianjin Liu
Summary: Accurate runoff modeling plays a crucial role in water resource management, but the nonstationarity of runoff time series due to climate variability and vegetation dynamics poses challenges. Analyzing the temporal features of runoff and its influencing factors can enhance modeling accuracy. By using multivariate empirical mode decomposition (MEMD) technique, the study in Yihe watershed of northern China revealed that decomposing the original monthly runoff and its influencing factors into intrinsic mode functions and residue improved the modeling accuracy significantly.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Environmental Sciences
Chao Li, Jianming Hu, Dawei Wang, Hanfu Li, Zhile Wang
Summary: This paper proposes a novel ship detection method that combines multi-scale deformation modeling and fine region highlight-based loss function. It extracts visual saliency using multiple receptive fields and deformable convolution to improve the ability to distinguish the target from complex backgrounds. A customized loss function for the fine target region highlight is used, considering the brightness, contrast, and structural characteristics of ship targets to improve classification performance in complex scenes.
Article
Mathematics, Interdisciplinary Applications
Qianshun Yuan, Jing Zhang, Haiying Wang, Changgui Gu, Huijie Yang
Summary: In traditional statistics-based time series analysis, rich patterns in nonlinear dynamical processes are merged into averages. This study uses the multi-scale transition matrix to display patterns and their evolutions in several typical chaotic systems, such as the Logistic Map, the Tent Map, and the Lorentz System. Compared with Markovian processes, there are rich non-trivial patterns. The unpredictability of transitions matches closely with the Lyapunov exponent. The eigenvalues decay exponentially with respect to the time scale, providing detailed information on the curves of Lyapunov exponent versus dynamical parameters. The evolutionary behaviors differ and do not saturate to those of the corresponding shuffled series.
CHAOS SOLITONS & FRACTALS
(2023)
Article
Chemistry, Physical
J. D. Clayton, M. Guziewski, J. P. Ligda, R. B. Leavy, J. Knap
Summary: Diamond-silicon carbide polycrystalline composite blends are studied using a computational approach that combines molecular dynamics simulations and phase field mechanics. The study shows that grain boundary geometries and local heterogeneities affect material response, and the composition of GB layers also influences the properties.
Article
Biodiversity Conservation
Karin J. van der Reijden, Laura L. Govers, Leo Koop, Johan H. Damveld, Peter M. J. Herman, Sebastiaan Mestdagh, Gerjan Piet, Adriaan D. Rijnsdorp, Grete E. Dinesen, Mirjam Snellen, Han Olff
Summary: Conflicts between economic and conservation interests in coastal seas are increasing, highlighting the need for evidence-based marine spatial planning. This study integrated biological and environmental data to map habitats and assess anthropogenic pressures in the southern North Sea.
ECOLOGICAL INDICATORS
(2021)
Article
Engineering, Geological
Tarek Mohamed, Jerome Duriez, Guillaume Veylon, Laurent Peyras, Patrick Soulat
Summary: A three-dimensional multi-scale discrete-continuum model (FVM x DEM) is developed for describing the mechanical behavior of granular soils in boundary value problems. The model incorporates direct DEM computations on representative volume elements to derive the constitutive response. The multi-scale approach considers the inertial effect in stress homogenization and is compared with a classical BVP simulation adopting a bounding surface plasticity model.
SOIL DYNAMICS AND EARTHQUAKE ENGINEERING
(2023)
Article
Chemistry, Physical
Chi-Ta Yang, Yue Qi
Summary: The study combined DFT and KMC techniques to investigate vacancy evolution at the interface between lithium and different SEI materials, revealing that lithiophilic interfaces facilitate surface smoothness by quickly filling vacancies while lithiophobic interfaces lead to rough surfaces. The predicted critical stripping current density is faster at lithiophilic interfaces, indicating that nanoscale interface and coating design can effectively maintain a smooth lithium surface.
CHEMISTRY OF MATERIALS
(2021)
Article
Multidisciplinary Sciences
Zhenghong Dai, Srinivas K. Yadavalli, Min Chen, Ali Abbaspourtamijani, Yue Qi, Nitin P. Padture
Summary: The use of iodine-terminated self-assembled monolayer (I-SAM) in perovskite solar cells (PSCs) leads to increased adhesion toughness at the interface, improved power conversion efficiency, reduced hysteresis, and enhanced operational stability. This is attributed to a decrease in hydroxyl groups at the interface and higher interfacial toughness achieved with I-SAM treatment.
Article
Chemistry, Physical
Min Feng, Jie Pan, Yue Qi
Summary: Electron leakage through SEI in Li-ion batteries is caused by extended defects such as grain boundaries (GBs) and interfaces serving as electron conduction pathways. Dense SEI structures with well-ordered GBs are preferred for designing a fully electronically passivating SEI.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Yuxiao Lin, Jeremy Ticey, Vladimir Oleshko, Yujie Zhu, Xinsheng Zhao, Chunsheng Wang, John Cumings, Yue Qi
Summary: A unique carbon-nanotube-encapsulated-sulfur (S@CNT) cathode material with optimum open-ring sizes on the CNT walls was designed to mitigate lithium-polysulfides shuttle in lithium-sulfur batteries. By controlling the oxidation parameters, the optimum open-ring sizes were successfully achieved, leading to improved cycling stability of the batteries.
Article
Chemistry, Physical
Harsh D. Jagad, Stephen J. Harris, Brian W. Sheldon, Yue Qi
Summary: The commercialization of solid-state lithium metal anode batteries is limited by the rapid growth of lithium filaments. By introducing residual compressive stresses through potassium ion exchange, it is possible to improve the fracture toughness of the solid electrolyte. However, excessive potassium incorporation can hinder lithium-ion diffusion and decrease the performance of the electrolyte. Through multiscale modeling, it is predicted that exchanging 3.4% potassium ions in Li7La3Zr2O12 solid electrolyte can significantly increase fracture strength while reducing diffusivity.
CHEMISTRY OF MATERIALS
(2022)
Article
Electrochemistry
Min Feng, Chi-Ta Yang, Yue Qi
Summary: This study investigates the effect of interface interaction and stack pressure on the critical current density (CCD) during lithium stripping using lithiophilic and lithiophobic interfaces. The results show that lithiophobic interfaces require higher stack pressure to achieve the same CCD, and this stack pressure needs to be high enough to alter the Li forward-and-backward hopping barriers at the interface. The findings highlight the importance of considering chemical-mechanical effects during lithium stripping morphology evolution and can be used for designing interlayer coating materials for maintaining a flat lithium surface during cycling.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Qisheng Wu, Matthew T. McDowell, Yue Qi
Summary: Electrolytes in lithium-ion batteries must form a stable solid electrolyte interphase (SEI) to ensure performance and durability. The electric double layer (EDL) structure near charged surfaces plays a crucial role in SEI formation. This study investigates the effect of the EDL on SEI formation in carbonate-based and ether-based electrolytes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Jiyun Park, Jason D. Nicholas, Yue Qi
Summary: Sr surface segregation is commonly observed in mixed-cation oxides, leading to degradation of chemical or electrochemical performance. In this study, the thermodynamic driving force for Sr segregation in La0.5Sr0.5FeO3 (LSF) is investigated. Density Functional Theory calculations show that SrO-terminated surfaces dominate, promoting Sr segregation at high temperatures and low oxygen partial pressure.
Article
Chemistry, Physical
Jiyun Park, Boyuan Xu, Jie Pan, Dawei Zhang, Stephan Lany, Xingbo Liu, Jian Luo, Yue Qi
Summary: Using binary and quaternary A-site mixed {A}FeO(3) as a model system, we found that as more cation types are mixed on the A-site, the cell lattice becomes more cubic-like but the local Fe-O octahedrons are more distorted. By comparing different statistical models with experiments, we showed that considering the oxygen vacancy formation energies (E-V(f)) distribution and the vacancy interactions is crucial for accurately predicting the oxygen nonstoichiometry (delta). The E-V(f) distribution, including both the average and the spread, can be optimized to improve delta delta in some hydrogen production levels for solar thermochemical hydrogen production.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Md Jamil Hossain, Qisheng Wu, Edelmy J. Marin J. Bernardez, Calvin D. Quilty, Amy C. Marschilok, Esther S. Takeuchi, David C. C. Bock, Kenneth J. J. Takeuchi, Yue Qi
Summary: Localized high-concentration electrolytes (LHCEs) combine a diluent with a high-concentration electrolyte, forming complex liquid structures with embedded salt clusters. The structures and conductivities of LHCEs based on a fluorinated solvent with two different diluents were investigated. The ionic conductivity increases with decreasing diluent concentrations, and TFETFE demonstrates higher effectiveness than TFPTFA.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Ali Abbaspourtamijani, Dwaipayan Chakraborty, Henry Sheldon White, Matthew Neurock, Yue Qi
Summary: The electrochemical reduction of organohalides is a green approach for reducing environmental pollutants and synthesizing new organic molecules. The presence of a catalytic electrode, such as Ag, can enhance the energy efficiency of the process. This study investigates the adsorption and reaction steps on Ag electrodes and how they are influenced by changes in the Ag-coated metal, strain in Ag, solvent, and substrate geometry. The findings suggest that depositing one to three layers of Ag on catalytically inert or less active support metal can increase the surface electron donating ability and improve the catalytic activity. The study also explores the factors affecting the adsorption of organic halides on the bilayer electrode surface, such as molecular geometry, lattice mismatches, work function, and solvents.
Article
Chemistry, Multidisciplinary
Wendy Zhang, Chaoxuan Gu, Yi Wang, Skyler D. D. Ware, Lingxiang Lu, Song Lin, Yue Qi, Kimberly A. A. See
Summary: This study investigates the electrochemistry of Mg anodes and the potential passivation issue in reductive electrosynthesis. The results show that the composition of the supporting electrolyte affects the Mg stripping efficiency, and halide salt additives can prevent passivation by influencing the solid electrolyte interphase. By tailoring the electrolyte composition, a streamlined optimization process for new electrosynthetic methodologies can be achieved.
Article
Chemistry, Multidisciplinary
Qisheng Wu, Matthew T. McDowell, Yue Qi
Summary: Electrolytes in lithium-ion batteries must contain a stable solid electrolyte interphase (SEI) to ensure battery performance. The electric double layer (EDL) structure near charged surfaces is important in determining the species for SEI formation. A new model was used to study the effect of EDL on SEI formation in carbonate-based and ether-based electrolytes. The role of fluoroethylene carbonate (FEC) as an SEI modifier differs in these electrolytes due to the competition between FEC and the anion in the EDL.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Yue Qi, Michael W. Swift, Elliot J. Fuller, A. Alec Talin
Summary: This article discusses the issue of interface resistance in solid-state batteries, highlighting the importance of interface potentials as an intrinsic mechanism that is often overlooked. By using Kelvin probe force microscopy to image the local potential at interfaces inside SSBs, the article examines the existing literature and discusses challenges in interpretation. Analogies with electron transport in metal/semiconductor interfaces are drawn to showcase a formalism that predicts intrinsic ionic resistance based on the properties of the contacting phases. The article concludes by outlining future directions in the study of interface potentials through both theory and experiment.
Article
Multidisciplinary Sciences
Maxim Varenik, Boyuan Xu, Junying Li, Elad Gaver, Ellen Wachtel, David Ehre, Prahlad K. Routh, Sergey Khodorov, Anatoly I. Frenkel, Yue Qi, Igor Lubomirsky
Summary: In this study, a low relative permittivity ceramic material ZrxCe1-xO2 with electromechanical properties comparable to the best performing electrostrictors was discovered. The electromechanical properties of ZrxCe1-xO2 are enabled by elastic dipoles formed under an applied anisotropic electric field, which distinguishes it from other materials.
NATURE COMMUNICATIONS
(2023)
