Article
Multidisciplinary Sciences
Maxim Igaev, Helmut Grubmuller
Summary: This study uses atomistic simulations to investigate the bending and relaxation behavior of microtubule tips, revealing the dominance of viscoelastic dynamics. The posthydrolysis microtubule tip is unable to elongate due to higher activation energy barriers for straight lattice formation. This research provides an information-driven mechanism for the elastic energy conversion and release by microtubule tips.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Zhonglin Cao, Amir Barati Farimani
Summary: This study investigates the diffusion mechanism of water molecules in conductive metal-organic frameworks (MOFs) using molecular dynamics simulations. The results show that water follows the Fickian-type diffusion mechanism in different types of MOFs. The study demonstrates that water in MOFs with eclipsed stacking has a higher diffusion coefficient compared to MOFs with slipped-parallel stacking, due to the higher number of hydrogen bonds near the inner surface and the zig-zag geometry.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Pokula Narendra Babu, B. S. K. Gargeya, Bankim Chandra Ray, Snehanshu Pal
Summary: The deformation behavior of nanocrystalline Al and CNT-reinforced Al nanocomposites under torsional loading was studied using molecular dynamics simulations. The evolution of grain structure, crystal structure, and potential energy during torsional deformation were investigated. Fracture in both Al and CNT-reinforced Al nanocomposites occurred along the grain boundary, and the CNT fracture process in torsion was similar to tension. The CNT-NC Al nanocomposite exhibited a higher torsional failure strength compared to pure NC Al. The interactions between activated slip planes, stacking faults, and dislocation motion during torsion deformation were discussed, as well as the correlation between defect evolution and strain contour.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Physical
Jelle Vekeman, Inmaculada Garcia Cuesta, Noelia Faginas-Lago, Jose Sanchez-Marin, Alfredo M. J. Sanchez de Meras
Summary: By performing CCSD(T) calculations on the water dimer and B97D/CC calculations on the water-circumcoronene complex, interaction potentials for water-graphene physisorption were developed with high accuracy. The potentials were constructed by decomposing the interaction into electrostatic and van der Waals contributions and incorporating additional terms to improve the description of hydrogen bonds and polarization effects. These fitted potentials reproduce ab initio data and agree well with other benchmark methods when applied to the water-graphene system.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Hongying Wang, Yajuan Cheng, Zheyong Fan, Yangyu Guo, Zhongwei Zhang, Marc Bescond, Massahiro Nomura, Tapio Ala-Nissila, Sebastian Volz, Shiyun Xiong
Summary: This study reveals how introducing imperfections such as vacancy defects, mass mismatch, and alloy disorder in pillared nanostructures can affect phonon resonance mechanisms and alter the thermal conductivity characteristics.
Article
Physics, Applied
Xiang Gao, Fujian Zhang, Xinghao Hu, Zhongqiang Zhang
Summary: This study reports the all-round bending capability of saline solution-filled carbon nanotubes (CNTs) in a suitable electric field. Molecular dynamics simulations demonstrate that the bending deflection of the CNTs increases with the increase of salinity, CNTs length, and electric intensity. The deformation mechanism of the saline solution-filled CNTs under the electric field is clarified by studying the movement and distribution of salt ions within the CNTs. Additionally, the study demonstrates the micromanipulation functions of saline solution-filled CNTs through simulations of two-finger and four-finger nano grippers grasping diamond balls.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Amit Srivastava, Jamal Hassan, Dirar Homouz
Summary: Water dynamics in nanochannels, especially in small carbon nanotubes, are influenced by confinement. Molecular dynamics simulations were performed to investigate the structure and dynamics of water in carbon nanotubes of various sizes and temperatures. The results showed that the radial density profile of water in small nanotubes had a single peak near the tube walls, while larger nanotubes exhibited coaxial tubular sheets of water molecules. Subdiffusive behavior was observed in ultra-narrow nanotubes, while Fickian diffusion was evident in larger nanotubes. The hydrogen bond correlation function of water in the nanotubes decayed slower than in bulk water, with the decay rate decreasing as the nanotube diameter increased.
Article
Biochemistry & Molecular Biology
Kecheng Li, Dewei Qi
Summary: Cellulose, hemicellulose, and lignin are the major chemical components in wood paper. Various types of wet and dry strength additives are used to enhance the optical and mechanical properties of recycled paper. Carbon nanotubes can significantly enhance the mechanical properties of paper, as shown in studies using energy minimization and molecular dynamics simulations.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Physical
Aditya Lele, Predrag Krstic, Adri C. T. van Duin
Summary: Two-dimensional hexagonal boron nitride materials have unique properties for electronics applications, but the current production capacity for BN nanostructures lags behind that for carbon-based nanostructures. In this study, a ReaxFF-based force field was developed to model the gas-phase chemistry for BNNS synthesis. The simulations showed that BN precursors led to the formation of closed BNNSs, while the HBNH precursors formed smaller and lower-quality BNNSs. Additives like H2 had a significant impact on BNNS formation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Biochemistry & Molecular Biology
Feng Huang, Shuai Zhou
Summary: In this study, molecular dynamics simulations were used to investigate the interfacial characteristics of polymer nanocomposites. The results showed that the geometry of the carbon nanotubes affects the load transfer mechanism, and the enhancement mechanism of the carbon nanotube/polymer composites was illustrated.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Astronomy & Astrophysics
Sergio Diaz-Suarez, Roberto Soler
Summary: High-resolution and high-cadence observations have shown that Alfven waves are widespread in the solar atmosphere. The study demonstrates that torsional Alfven waves can induce the formation of filamentary plasma structures in the solar corona, and the experiments also reveal the impact of Kelvin-Helmholtz instability.
ASTROPHYSICAL JOURNAL LETTERS
(2021)
Article
Chemistry, Physical
Jacob F. N. Dethan
Summary: Hydrogenation significantly improves the mechanical properties of borophene, but has minimal effect on thermal conductivity. An increase in temperature reduces the Young's modulus and thermal conductivity of borophene. The presence of hydrogen stabilizes the mechanical properties of borophene, making it a potential alternative to hydrogen boride sheets for hydrogen storage applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Reeya Garg, Mohit Jaiswal, Kaustubh Kumar, Komalpreet Kaur, Bhawna Rawat, Kamalakannan Kailasam, Ujjal K. Gautam
Summary: This study investigates an efficient composite material based on carbon nanostructures and non-noble metals, which exhibits high half-wave potential and electrocatalytic performance. The enhanced activity is attributed to the synergistic effect of high conductivity of carbon nanotubes and active Fe sites. In situ growth of CNTs prevents mass loss during catalyst material synthesis.
Article
Chemistry, Multidisciplinary
Reeya Garg, Mohit Jaiswal, Kaustubh Kumar, Komalpreet Kaur, Bhawna Rawat, Kamalakannan Kailasam, Ujjal K. Gautam
Summary: Achieving high electrocatalytic performance using a composite material of carbon nanotubes and non-noble metals can minimize metal loss and retain a high metal content, leading to efficient electrocatalysis.
Article
Chemistry, Multidisciplinary
Di Wu, Dan Zhang, Zuochao Wang, Jixiang Xu, Xilei Chen, Jianping Lai, Lei Wang
Summary: By engineering anchor sites and reaction time, we successfully synthesized a series of high loading and stable noble metal sub-nanoclusters (SNCs). The synthesis method is rapid and scalable, providing a high yield. The optimization of functional groups ensures the high loading and stability of SNCs. The strong metal-support interaction (SMSI) enhances the stability of SNCs. The Pt-0.6/KB-O-S5-40 catalyst synthesized exhibits high mass activity and good durability.
MATERIALS CHEMISTRY FRONTIERS
(2022)
Article
Engineering, Multidisciplinary
B. B. Yin, W. K. Sun, Yang Zhang, K. M. Liew
Summary: This study proposes a novel meshfree framework based on bond-based peridynamics (PD) using finite deformation theory to model the large deformation and progressive fracture of hyperelastic materials. The framework introduces an original bond strain and a numerical damping parameter to improve the solution accuracy and stability of explicit time integration. It outperforms grid-based methods in capturing complex crack features and has been successfully validated in various examples. The framework has wide compatibility with hyperelastic models and has potential applications in elastomer-hydrogel composites and soft tissues modeling.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Engineering, Mechanical
Jinlong Liu, Bin Bao, Jiatong Chen, Yufei Wu, Quan Wang
Summary: This paper proposes a passively adaptive piezoelectric wind energy harvester with a double-airfoil bluff body to enhance performance subjected to time-varying wind velocity. The associated aero-electromechanical model is developed to investigate the influence of attack angle on energy harvesting performance. Numerical results show three working modes that appear under different attack angles: vortex-induced vibration, galloping, and vibration suppression. Experimental validation shows that the proposed harvester outperforms conventional harvesters.
MECHANICAL SYSTEMS AND SIGNAL PROCESSING
(2023)
Article
Ecology
Yalong Wang, Chaoying Li, Haidong Liu, Jin Lin, Shouxiang Lu, Kim Meow Liew
Summary: The electric fault arc, especially the series arc, causes numerous electrical fires. Previous studies have limitations in focusing on gaseous atmospheres instead of solid materials, which is not in line with the actual demand, and in restricting the studied external heat sources to cone heaters and flames, neglecting the electric arc. To overcome these limitations, an experimental platform was developed to investigate flame behavior during the ignition of cable insulation material by the fault arc. A flame-extracting and noise-reduction algorithm was proposed to process the high-speed camera's large number of photos. The main findings include the significant role of the appropriate size of the structuring element in filtering the flame region, the increase in mean flame area with system load growth, and the more prominent flame size and frequency in specific locations with increased system load. The in-depth understanding of flame behavior provided by this work will contribute to optimizing electric system design and disaster prevention.
Article
Chemistry, Physical
Gen Li, Arslan Akbar, Lu-Wen Zhang, F. Rosei, K. M. Liew
Summary: Solid substrates of cementitious composites in high salinity and humidity environments are covered by fluid water, which affects the wetting behavior of cement hydrates and chloride ingress phenomena. This study investigates the nanoscale wetting behaviors of calcium silicate hydrate (C-S-H) and proposes a surface modification strategy using fluoroalkylsilane (FAS) to control hydrophobicity. Molecular dynamic simulation reveals that FAS creates superhydrophobic surfaces, eliminating calcium leaching by hindering ionic interactions and blocking chloride adsorption and invasion.
APPLIED SURFACE SCIENCE
(2023)
Article
Mechanics
B. B. Yin, Arslan Akbar, Yang Zhang, K. M. Liew
Summary: This study presents a coupled phase-field cohesive modeling framework that can accurately capture the progressive failure and damage behaviors of multiphasic microstructures and multifiber systems. The framework includes novel aspects such as a newly developed scalar indicator, periodic boundary conditions, and characterization of various failure modes. Parametric studies show consistent results with experiments and reveal the effects of fiber distributions, fiber volume fractions, and boundary conditions on the mechanical behaviors of fiber-reinforced composites. The results demonstrate the potential of the framework in evaluating the mechanical performances of composite materials in engineering applications.
COMPOSITE STRUCTURES
(2023)
Article
Mechanics
D. A. Abdoh, Yang Zhang, A. S. Ademiloye, V. K. R. Kodur, K. M. Liew
Summary: In order to predict the heating and cooling behaviors of laminated glass facades exposed to fire, a precise and efficient computer model is developed. An efficient three-dimensional finite difference method (3DFDM) is proposed to reduce the computational requirements associated with simulating heat transfer in layered structures with a down-flowing water film. A unique computational algorithm for particle labeling is developed to capture the moving particles of the water film, which significantly reduces the computational effort.
COMPOSITE STRUCTURES
(2023)
Article
Construction & Building Technology
Gen Li, Arslan Akbar, Lu-Wen Zhang, Federico Rosei, K. M. Liew
Summary: This article focuses on an original molecular pathway to predict the durability and analyze the environmental impact of fluoroalkyl-silane (FS) based additive modified cementitious composites in marine environment. By revealing the calcium leaching behaviors of cement composites through molecular simulation, the study evaluates the porosity and chloride diffusion coefficient to determine their lifespan. The results show that FS surface modification can eliminate decalcification, decrease porosity, and slow down chloride accumulation. The optimal mixing content of 0.762 wt % FS significantly reduces repair frequencies and diminishes CO2 emissions and non-renewable energy consumption by 52.33% and 31.07% respectively. This research provides atomic understanding for improving the durability of cement composites and proposes strategies to predict their service life and environmental impact.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Chemistry, Analytical
Yalong Wang, Ning Kang, Jin Lin, Shouxiang Lu, Kim Meow Liew
Summary: Flame retardant cables are widely used, but the thermal degradation behavior of PVC cable insulation materials with different flame-retardant levels has not been extensively studied. Four flame-retardant and one non-flame-retardant PVC cable insulation materials were analyzed using thermogravimetric analysis. The results show differences in the first peaks of the thermal degradation behavior, but similarities in the second peaks. Evaluating the flame-retardant performance solely based on activation energy is not sufficient. The findings provide a basis for evaluating the thermal degradation behavior of PVC cable insulation materials and can be useful for numerical simulations of electrical fires.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Article
Materials Science, Multidisciplinary
Wei-Kang Sun, B. B. Yin, Lu-Wen Zhang, K. M. Liew
Summary: To develop better diagnosis and treatment techniques for cardiovascular diseases, such as aneurysms, it is urgent to have a deeper understanding of the biomechanical mechanisms and failure behaviors of blood vessels. This study proposes a novel virtual bar model for surrounding tissues and correlates the residual stress and loads from the surrounding tissues with the perivascular pressures of the blood vessels. Additionally, a meshfree framework is developed to model the deformation and rupture of blood vessels using the Fung-type hyperelasticity and the Casson's non-Newtonian fluid model. The study successfully captures the blood pressure-induced spontaneous ruptures of blood vessels.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Chemistry, Physical
Xiongfei Gao, Lu-Wen Zhang, K. M. Liew
Summary: This study reveals the electric double layer (EDL) structure at the interface between gallium-based liquid metal (GBLM) electrode and aqueous electrolyte for the first time, using density functional theory (DFT) calculation and ab initio molecular dynamics (AIMD) simulation. The EDL structure originates from the specific adsorption of gallates on GBLM, forming an inner Helmholtz layer (IHL) and attracting a diffusion layer with opposite charges. The excess negative charge on GBLM surface interferes with the adsorbed gallates and amplifies the interface potential change across EDL. The proposed EDL structure contributes to a deeper understanding of the electrochemical processes occurring at the electrode-electrolyte interface in GBLM aqueous batteries.
APPLIED SURFACE SCIENCE
(2023)
Article
Mechanics
A. O. Sojobi, K. M. Liew
Summary: High performance column composites are multifunctional composites designed to improve resilience of structures and infrastructures. They have been found attractive in earthquake-prone regions for their superior mechanical performance.
COMPOSITE STRUCTURES
(2023)
Article
Mechanics
Z. X. Lei, Junwei Ma, W. K. Sun, B. B. Yin, K. M. Liew
Summary: Composite structures can experience significant residual strength reduction due to invisible damage caused by impacts, which can result in severe harm without warning. Incorporating fibers, such as carbon and glass fibers, into composite laminates can enhance their impact resistance and compressive strength. This study investigated the dynamic response and residual strength of laminates reinforced with twill woven carbon fiber, glass fiber, and carbon/glass fiber hybrid under low-velocity impact and compression-after-impact testing. The results showed that adding glass fibers altered the impact damage mode and improved the laminates' impact resistance and compressive strength. The study also characterized the damage morphologies and failure mechanisms of the laminates, providing valuable insights for their structural design and performance improvement.
COMPOSITE STRUCTURES
(2023)
Article
Green & Sustainable Science & Technology
Weiwei Zhang, Hao Yu, Binbin Yin, Arslan Akbar, K. M. Liew
Summary: This review explores the recycling of end-of-life wind turbine blades (EoL-WTBs) and their potential applications in civil engineering. Mechanical, thermal, and chemical recycling methods are examined, highlighting the hierarchical valorization of EoL-WTBs recyclates in construction. However, challenges such as technical complexity, cost, market demand, and regulatory frameworks hinder widespread adoption. Standardization, efficient transportation systems, well-structured recycling supply chains, and economic feasibility analysis are recommended to address these issues.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Green & Sustainable Science & Technology
B. B. Yin, Gen Li, Yang Zhang, K. M. Liew
Summary: In this study, a molecular model was developed to describe the optimized properties of LC3 blend, revealing the relationship between its structure and mechanical properties, tensile deformation behaviors, and failure mechanisms. The findings provide insights into the development of sustainable cementitious composites for the construction industry with lower environmental impacts.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Engineering, Multidisciplinary
W. K. Sun, B. B. Yin, Arslan Akbar, V. K. R. Kodur, K. M. Liew
Summary: This paper proposes a variable timestep-strategy to accelerate the peridynamic modeling of thermomechanical cracking, and demonstrates its advantages in various aspects.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2024)
