Article
Chemistry, Multidisciplinary
Lifan Wang, Guicheng Liu, Rui Wang, Xindong Wang, Liguang Wang, Zhenpeng Yao, Chun Zhan, Jun Lu
Summary: By introducing dual-ion conductors, the reactivity of surface lattice oxygen ions in high-active anionic oxides can be effectively controlled, suppressing oxygen release, irreversible phase transition, and intergranular mechanical cracking. The dual-ion conductor also facilitates lithium-ion diffusion kinetics and electronic conductivity, achieving a balance between capacity and stability for high-energy cathodes.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Ainita Rozati Mohd Zabidi, Way Foong Lim
Summary: Bulk cerium film deposited on silicon was transformed into cerium oxide (CeO2) by post-sputter oxidation at different temperatures in a nitrogen/oxygen/nitrogen ambient. The behavior of CeO2 films changed with temperature, showing different phases and oxygen content. The reduction of oxygen vacancies and electron density affected the dispersion behaviors of the films, leading to the formation of a cerium silicate interfacial layer at higher temperatures. The film oxidized at 1000 degrees C exhibited the lowest dielectric function value, lowest loss tangent, and largest band gap, contributing to the lowest leakage current density.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Multidisciplinary Sciences
N. Gao, Z. W. Yao, G. H. Lu, H. Q. Deng, F. Gao
Summary: The study found a new diffusion mechanism for <100> interstitial dislocation loops in BCC iron using self-adaptive accelerated molecular dynamics, which represents a significant step towards understanding the mechanical behavior and microstructure evolution of the material.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Sergio Perez-Conesa, Eric G. Keeler, Dongyu Zhang, Lucie Delemotte, Ann E. McDermott
Summary: The pH-gated prokaryotic channel KcsA has been extensively studied as the first potassium channel with an x-ray structure determined, but questions related to the allosteric coupling between its gates remain open. Solid-state nuclear magnetic resonance (SSNMR) can provide insights into the molecular basis of activation mechanisms by studying the wild-type protein under activating conditions, and simulation techniques such as molecular dynamics (MD) simulations can help determine the activated state captured in SSNMR experiments.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Ceramics
Blas P. Uberuaga, Ghanshyam Pilania
Summary: Spinel structures with the chemical formula AB(2)O(4) have potential applications in nuclear energy and batteries due to their role in mass transport through the crystal. This study uses atomistic simulations to investigate the impact of cation structure on interstitial transport in two spinel chemistries, highlighting the importance of unit mechanisms and aggregate behavior in understanding transport properties. The results show that inversion significantly reduces the rate of interstitial transport and affects the stability of defects, providing new insights into the relationship between structure, chemistry, and transport in spinels.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Physical
Delin Sun, Stewart He, W. F. Drew Bennett, Camille L. Bilodeau, Olaf S. Andersen, Felice C. Lightstone, Helgi I. Ingolfsson
Summary: Research on gramicidin A (gA) subunit dimerization in lipid bilayers revealed a dimer structure with two subunits connected by six hydrogen bonds, as well as two additional dimer structures stabilized by four or two hydrogen bonds. The temporal evolution study found that the dimer can form directly with six hydrogen bonds, or through paths involving two or four hydrogen bonds.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Materials Science, Multidisciplinary
Sajjad Seifoori, F. Ebrahimi, Ahmad Mahdian Parrany, G. H. Liaghat
Summary: In this study, the dynamic response of a single-layered graphene sheet (SLGS) subjected to a moving nanoparticle was investigated using molecular dynamics (MD) simulations. It was found that the velocity of the nanoparticle does not significantly affect the deflection of the graphene sheet, while the sheet's parameters and the nanoparticle's dimensions and velocity have a noticeable impact on the dynamic response of the sheet.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Polymer Science
Kuan-Hsuan Shen, Mengdi Fan, Lisa M. Hall
Summary: Molecular dynamics simulations with generic bead-spring models have been used to study the molecular-scale behavior and structure-property relationships of various polymeric systems. While this coarse-grained modeling approach provides computational efficiency and flexibility in considering different chemistries, additional complexity may be needed to appropriately describe phenomena in ion-containing polymeric systems.
Article
Engineering, Manufacturing
Houfu Dai, Yang Hu, Weilong Wu, Haixia Yue, Xiaosong Meng, Ping Li, Huigao Duan
Summary: By utilizing molecular dynamics simulations, this study simulated ion implantation and diamond grinding processes of SiC, showing that ion implantation has a positive impact on SiC processing and holds important guiding significance.
JOURNAL OF MANUFACTURING PROCESSES
(2021)
Article
Chemistry, Physical
YiHeng Li, YanZi Yu, JianHao Qian, HengAn Wu, FengChao Wang
Summary: Through molecular dynamics simulation, this study thoroughly investigated the ion transport of K+ and Li+ through angstrom-scale pores, revealing surprisingly selective behaviors between the two ions of similar sizes. The exchange of hydration shell with surrounding water molecules and interactions between ions and the pore edge were found to play important roles in ion mobility. These findings provide insights into the atomic scale details of ion transport and suggest that applied voltage and pore size can be used to actively control the selectivity of K+/Li+ ions.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
D. Aristoff, J. Copperman, G. Simpson, R. J. Webber, D. M. Zuckerman
Summary: The weighted ensemble (WE) method, an enhanced sampling approach, has gained popularity in computational biochemistry due to improved hardware, software, and algorithmic advancements. Recent results have led to greater computational efficiency, particularly through variance reduction approaches for managing trajectories in systems of any dimensionality.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Mugilgeethan Vijendran, Ryosuke Matsumoto, Shinya Taketomi
Summary: This study comprehensively analyzed the diffusion behavior of vacancy-type dislocation loops at different temperatures using molecular dynamics simulations. It was found that the activation energy of diffusion increased with decreasing loop size for small loops, while it remained almost constant for larger loops. This behavior was associated with the tensile stress produced by the opposing edge dislocation segment and the change of dislocation core structure.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Engineering, Chemical
Jianjun Jiang, Lei Fang, Zhijing Huang, Liang Chen, Yusong Tu, Zonglin Gu
Summary: The interlayer spacing of graphene oxide (GO) membranes can be controlled by cations, but the specific role of anions in treating GO membranes has not been reported. This study reveals that anions can also stabilize the interlayer spacing of GO membranes through the formation of ion bridges. The ion bridges greatly enhance the interaction between neighboring GO sheets, providing a new approach for the design of membrane materials.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Andrew C. Madison, John S. Villarrubia, Kuo-Tang Liao, Craig R. Copeland, Joshua Schumacher, Kerry Siebein, B. Robert Ilic, J. Alexander Liddle, Samuel M. Stavis
Summary: This article focuses on the study of the fundamental tradespace of resolution and throughput in focused-ion-beam machining. By using chromia and silica as materials, complex test structures were fabricated and characterized to explore the response of the bilayer to a focused beam of gallium cations. The results showed a super-resolution factor of up to 6+/-2 and improvements to volume throughput of at least factors of 42+/-2.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Physics, Fluids & Plasmas
Nithin Mathew, Danny Perez, Wonjoon Suk, Blas P. Uberuaga, Enrique Martinez
Summary: Interstitial hydrogen in tungsten can increase the mobility of some grain boundaries under certain conditions, while reducing mobility in other cases. This has important implications for the process of recrystallization and microstructural evolution in tungsten.
Article
Cell Biology
Kazuhiro Kajiwara, Ofer Beharier, Choon-Peng Chng, Julie P. Goff, Yingshi Ouyang, Claudette M. St Croix, Changjin Huang, Valerian E. Kagan, K. Jimmy Hsia, Yoel Sadovsky
Summary: Ferroptosis is a regulated form of cell death characterized by oxidative damage to phospholipids, resulting in membrane macro-blebbing and vesiculation. Trophoblasts are particularly susceptible to ferroptosis, and the presence of membrane macro-blebbing serves as a marker for this process.
JOURNAL OF CELL SCIENCE
(2022)
Article
Engineering, Biomedical
Stephen Coyle, Bryant Doss, Yucheng Huo, Hemang Raj Singh, David Quinn, K. Jimmy Hsia, Philip R. LeDuc
Summary: Cell alignment is crucial for various biological functions and tissue engineering applications. This study explores the roles of surface topographies and cell-cell interactions in inducing cell alignment. The results indicate that cell alignment depends on both surface topologies and cell confluency, suggesting the interplay between cell-cell and cell-matrix interactions. Understanding these mechanisms is important for scaffold design, tissue repair, and the development of biohybrid robotic systems.
ACTA BIOMATERIALIA
(2022)
Article
Materials Science, Multidisciplinary
Changhong Linghu, Xudong Yang, Yangchengyi Liu, Dong Li, Huajian Gao, Jimmy Hsia
Summary: This study investigates the mechanics of adhesion between shape memory polymers (SMPs) and a rigid spherical indenter through experimental testing, theoretical analysis, and finite element analysis. The results reveal that the orders of magnitude enhancement of adhesion in SMPs compared to conventional elastic adhesion systems is mainly due to the shape locking effect during the transition from the rubbery to glassy states, which increases the effective radius of curvature of the contact surface.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Engineering, Biomedical
Phillip Won, Stephen Coyle, Seung Hwan Ko, David Quinn, K. Jimmy Hsia, Philip LeDuc, Carmel Majidi
Summary: Liquid metal embedded elastomers (LMEEs) are stretchable composites with unique properties that make them appealing for flexible electronics and soft robotics. This study investigates the biocompatibility and cell cytotoxicity of LMEE composites in contact with C2C12 cells. The influence of EGaIn volume ratio and synthesis parameters on cell proliferation and viability is examined, as well as the case of electrically-conductive LMEE composites.
ADVANCED HEALTHCARE MATERIALS
(2023)
Article
Engineering, Mechanical
Weicheng Huang, Mingchao Liu, K. Jimmy Hsia
Summary: A numerical framework based on discrete differential geometry (DDG) is used to analyze the dynamics of bio-inspired cilia carpet robots powered by an external magnetic field. The model accurately captures the behavior of the active cilia and the carpet, and provides insights for the optimal design of cilia-inspired soft robots for biomedical applications. The framework is computationally efficient and can simulate dynamic locomotion such as crawling and rolling. (c) 2023 Elsevier Ltd. All rights reserved.
EXTREME MECHANICS LETTERS
(2023)
Article
Multidisciplinary Sciences
Changhong Linghu, Yangchengyi Liu, Yee Yuan Tan, Jun Heng Marcus Sing, Yuxuan Tang, Aiwu Zhou, Xiufeng Wang, Dong Li, Huajian Gao, K. Jimmy Hsia
Summary: Using shape-memory polymers (SMPs), researchers have developed adhesive materials that can overcome the challenges of adhesion on rough surfaces. The adhesive exhibits extraordinary strength in the rubbery state and can easily detach in the glassy state, making it highly switchable. This advancement has the potential to enhance the capabilities of smart adhesives in various applications.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Multidisciplinary Sciences
Hongmei Xu, Yucheng Huo, Quan Zhou, Lianghao Abraham Wang, Pingqiang Cai, Bryant Doss, Changjin Huang, K. Jimmy Hsia
Summary: Wound healing through reepithelialization of gaps is regulated by the geometry of the gap, which may occur through different pathways. In addition to purse-string contraction, cell protrusion and lamellipodium extension are critical mechanisms for closure of wavy gaps. The direction of cell migration, gap bridging, and actin cable constriction depend on the perpendicular alignment, size, and negative curvature of the gap. The discoveries deepen our understanding of cell responses to curvature and provide insights for tissue repair and wound management strategies.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Engineering, Mechanical
Weicheng Huang, Mingchao Liu, K. Jimmy Hsia
Summary: Hard-magnetic soft materials and structures have attracted wide attention in various engineering applications due to their rapid configurational transformation under non-contact magnetic stimuli. Predicting their mechanical responses is crucial for realizing their full potentials. In this work, we propose a discrete magneto-elastic rod model to analyze the mechanical behaviors of slender structures made of HMS materials. The model considers the dipole-dipole interaction and viscous effect and significantly improves the computational efficiency for simulating the mechanical, especially dynamic, behaviors of hard-magnetic slender structures.
EXTREME MECHANICS LETTERS
(2023)
Article
Multidisciplinary Sciences
Luyi Feng, Tiankai Zhao, Hongmei Xu, Xuechen Shi, Changhao Li, K. Jimmy Hsia, Sulin Zhang
Summary: The ability of cells to sense and adapt to curvy topographical features is important for organ morphogenesis, tissue repair, and tumor metastasis. This study reveals a mechanism in which surface tension can activate different cell migration modes depending on the curvature. The findings suggest that multicellular curvature sensing is more efficient and may provide insights into collective patterns and functions of living active systems.
Article
Chemistry, Physical
Choon-Peng Chng, K. Jimmy Hsia, Changjin Huang
Summary: Cholesterol plays a significant role in the interactions between lipid vesicles and membranes, reducing vesicle wrapping and accelerating membrane fusion. This study provides insights into how cholesterol can influence the cellular uptake pathways of nanoliposomes.
Article
Mechanics
Zhiqiang Meng, Xu Gao, Hujie Yan, Mingchao Liu, Huijie Cao, Tie Mei, Chang Qing Chen
Summary: This paper presents a cage-shaped, self-folding mechanical metamaterial that exhibits multiple deformation modes and has tunable mechanical properties, providing multifunctional applications in various fields.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Hasan Murat Oztemiz, Semsettin Temiz
Summary: Sandwich panel composites have various applications and their mechanical behavior and performance depend on material properties and geometry. The load-carrying capacity of S-core composite sandwich panels increases with the increase of the core wall thickness, but decreases with the increase of the core height.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Yang Sun, Wei Zhang, Weipeng Hu, Mabao Liu
Summary: The study presents a novel computational framework to investigate the effect of graphene percolation network on the strength-ductility of graphene/metal composites. It utilizes the Cauchy's probabilistic model, the field fluctuation method, and the irreversible thermodynamics principle.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Elaheh Kazemi-Khasragh, Juan P. Fernandez Blazquez, David Garoz Gomez, Carlos Gonzalez, Maciej Haranczyk
Summary: This study explores group interaction modelling (GIM) and machine learning (ML) approaches for predicting thermal and mechanical properties of polymers. ML approach offers more reliable predictions compared to GIM, which is highly dependent on the accuracy of input parameters.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Yafei Yin, Shaotong Dong, Dong Wu, Min Li, Yuhang Li
Summary: This paper investigates a bending-induced instability in sandwiched composite structures, and establishes a phase diagram to predict its characteristics. The results are of great significance in understanding the physical mechanisms of bending instability and providing design guidelines for practical applications.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Dhairya R. Vyas, Sharen J. Cummins, Gary W. Delaney, Murray Rudman, Devang V. Khakhar
Summary: In this study, multiple collisions of granules on a substrate are analyzed using Collisional Smooth Particle Hydrodynamics (CSPH) to understand the influence of impact-induced deformation on subsequent collision dynamics. It is found that the collision dynamics are dependent on the impact location and the deformation caused by preceding impacts. The accuracy of three theoretical models is also evaluated by comparing their predictions with CSPH results, and it is discovered that these models are only useful for predicting collisions at the same location repeatedly.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Sneha B. Cheryala, Chandra S. Yerramalli
Summary: The effect of hybridization on the growth of interface crack along the fiber is predicted. The study shows an enhancement in the compressive splitting strength with hybridization due to the lateral confinement effect on the interfacial crack.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Xiang-Nan Li, Xiao-Bao Zuo, Liang Li, Jing-Han Liu
Summary: A multiscale mechanical model is proposed to quantitatively describe the macro-mechanical behavior of fiber reinforced concrete (FRC) based on its multiscale material compositions. The model establishes the stiffness and strength equations for each scale of FRC and demonstrates the influence of steel fiber parameters on the mechanical properties of FRC.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Vicente Ramirez-Luis, Hilario Hernandez-Moreno, Orlando Susarrey-Huerta
Summary: In this paper, a Multicell Thin-walled Method is developed for studying the stress distributions in multimaterial beams. This method accurately obtains complex stress fields while reducing the solution time and computational cost. Validation with the finite element method confirms the accuracy of the proposed method.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Yanfeng Zheng, Siyuan Li, Jingyao Zhang, Yaozhi Luo
Summary: This study proposes an enhanced simplified model based on finite particle method (FPM) to consider the link cross-sectional size and contact in Bennett linkages. The model introduces virtual beams and contact forces to accurately simulate the real-world behavior of Bennett linkages. The proposed method is effective for dynamic analysis of large-scale deployable Bennett linkages and shows great potential.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Viktoriya Pasternak, Heorhiy Sulym, Iaroslav M. Pasternak
Summary: This paper investigates anisotropic elastic, magnetoelectroelastic, and quasicrystal solids and presents their equations of time-harmonic motion and constitutive relations in a compact and unified form. A matrix approach is proposed to derive the 3D time-harmonic Green's functions for these materials. The effects of phason field dynamics on the phonon oscillations in quasicrystals are studied in detail. The paper provides a strict proof that the eigenvalues of the time-harmonic magnetoelectroelaticity problem are all positive. It also demonstrates the application of the obtained time-harmonic Green's functions in solving boundary value problems for these materials using the derived boundary integral equations.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Jan Tomec, Gordan Jelenic
Summary: This paper investigates the relationship between different formulations and contact-force models in beam-to-beam contact mechanics. It specifically addresses the recently developed mortar method and develops its variant based on the penalty method. The developed elements are tested using the same examples to provide an objective comparison in terms of robustness and computational cost.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Paulo Teixeira Goncalves, Albertino Arteiro, Nuno Rocha, Fermin Otero
Summary: This work presents a novel formulation of a 3D smeared crack model for unidirectional fiber-reinforced polymer composites based on a stress invariant approach for transverse yielding and failure initiation. The performance of the model is evaluated using monotonic and non-monotonic damage evolution, verified with single element tests and compared with experimental results.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Hanbin Yin, Yinji Ma, Xue Feng
Summary: This paper investigates the peeling behavior of a viscoelastic film bonded to a rigid substrate and establishes a theoretical peeling model. The study reveals three typical relationships between the peeling force and peeling velocity, which depend on the viscous dissipation within the film and the rate-dependent adhesion at the interface. Additionally, factors such as film thickness, interfacial toughness, and interfacial strength are identified as influencing the steady-state peeling force.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Peter Noe Poulsen, John Forbes Olesen
Summary: Finite Element Limit Analysis (FELA) is increasingly used to calculate the ultimate bearing capacity of structures made of ductile materials. This study presents a consistent and general weak formulation based on virtual work for both the lower and upper bound problem, ensuring uniqueness of the optimal solution. A plane element with linear stress variation and quadratic displacement field is introduced, showing good results for load level, stress distribution, and collapse mechanism even for coarse meshes in verification and reinforced concrete examples.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)