Article
Engineering, Mechanical
Wei Zhang, Yitong Ma, Dongshuai Hou, Hongzhi Zhang, Biqin Dong
Summary: A new multiscale model framework was proposed to investigate the mechanical properties and fracture behavior of C-S-H from nanoscale to mesoscale. The results showed that C-S-H exhibited anisotropic mechanical behavior at the nanoscale, and the elastic modulus and ultimate tensile strength increased with the packing fraction at the mesoscale.
THEORETICAL AND APPLIED FRACTURE MECHANICS
(2023)
Article
Chemistry, Physical
Johanna Busch, Jan Neumann, Dietmar Paschek
Summary: The kinetics of hydrogen bond breaking and re-formation in liquid water can be studied using HB population correlation functions (HBPCFs), with long-time behavior controlled by translational diffusion. The presence of periodic boundary conditions (PBCs) can disrupt this behavior, but keeping trajectories wrapped allows for more efficient calculation of HBPCFs. Different approximations lead to deviations in the long-time behavior, but a simple expression is provided for estimating the maximum time for reliable computation of the long-time behavior. A correction for systems with PBCs for wrapped trajectories is derived to fully recover the true long-time behavior. Results from MD simulations of water using this correction are discussed, along with implications for HB lifetimes and system size effects.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Mechanics
Carlos Corral-Casas, Livio Gibelli, Matthew K. Borg, Jun Li, Saad F. K. Al-Afnan, Yonghao Zhang
Summary: This study investigates self-diffusion mechanisms in confined dense fluids under high pressure and nanoscale constraints, finding that the Bosanquet formula can provide a good description of self-diffusion in these conditions. Additionally, it shows that the Einstein self-diffusivity can still be used within Fick's law in certain circumstances.
Article
Materials Science, Multidisciplinary
M. A. Torkaman-Asadi, M. A. Kouchakzadeh
Summary: The present study investigates the fracture of pre-cracked single layer graphene sheets under uniaxial tension using the peridynamic (PD) theory. By comparing with molecular dynamics (MD), we show that PD has good consistency in capturing the failure strain and crack growth pattern. The study also demonstrates that PD can simulate the failure of graphene with acceptable accuracy using coarse-grained models, with a significant reduction in simulation cost compared to MD.
INTERNATIONAL JOURNAL OF FRACTURE
(2023)
Article
Computer Science, Interdisciplinary Applications
Yunguo Li, Huaiwei Ni
Summary: The accurate determination of self-diffusion coefficient from molecular dynamics simulations using the Einstein relation is hindered by finite system size. Our Python module facilitates the accurate determination of self-diffusion coefficient by fitting the Einstein relation and excluding the ballistic stage. We also provide a method to calculate viscosity that corrects for the finite system size.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Yuri Osetsky, James Morris
Summary: A new class of unconventional alloys, with properties and behavior different from conventional alloys, has been studied intensively. These materials lack clear distinction between solute and solvent species of atoms, and demonstrate unique internal obstacles affecting dislocation motion.
Article
Multidisciplinary Sciences
Jing Liu, Piyapong Buahom, Chang Lu, Haiyan Yu, Chul B. Park
Summary: Aerogel, as a star insulation material, has a significant role in industry for its low thermal conductivity. Predicting the thermal conductivity of aerogel is of great interest, but measuring the separated gas conductivities by experiment is challenging. Molecular dynamics simulations were conducted in this study to directly determine the thermal conductivity of porous silica aerogel systems. The results suggest that the solid-gas coupling effect is negligible and the gas pressure is the most significant factor affecting the coupling effect.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
J-M Simon, P. Kruger, S. K. Schnell, T. J. H. Vlugt, S. Kjelstrup, D. Bedeaux
Summary: The Kirkwood-Buff theory is an important foundation in the statistical mechanics of liquids and solutions. It relates the volume integrals over the radial distribution function to various macroscopic thermodynamic quantities. Recent breakthroughs in numerical computation of Kirkwood-Buff integrals and their application to complex systems, such as bio-molecules, have revived the field. A significant discovery is the use of finite volume Kirkwood-Buff integrals to access finite volume thermodynamic quantities.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Daniel Schroeder, Frederik Philippi, Daniel Schroeder, Bernd Morgenstern, Andrew J. P. White, Marlon Jochum, Tom Welton, Christopher W. M. Kay
Summary: Traditional room temperature ionic liquids typically contain asymmetric organic cations, but the synthesis and purification of such cations are more demanding. This study introduces novel room temperature ionic liquids with formally symmetric cations and anions, achieved by incorporating ether-containing side chains that increase configurational entropy. The research challenges the long-standing paradigm that at least one asymmetric ion is required for ionic liquids to be molten at room temperature, and offers simpler design pathways for these materials.
Article
Chemistry, Multidisciplinary
Zhixi Fu, Peng Chen, Yang Liu, Jiayan Li
Summary: This study investigated the effects of inorganic salt types and concentrations on sodium dodecyl sulfate-containing foam systems (SDS) through experimental methods. The results showed that increasing inorganic salt concentration decreased solution surface tension before the critical micelle concentration (CMC), but increased it after CMC. Addition of ammonium chloride (NH4Cl) and magnesium chloride (MgCl2) improved foam stability and reduced surface tension. The study also found that inorganic salts could change the force of gas molecules and increase the equilibrium force of gas across the liquid membrane.
Article
Physics, Fluids & Plasmas
Tina Haendler, Cary Tutmarc, Martin Glaser, Jessica S. Freitag, David M. Smith, Joerg Schnauss
Summary: Single-filament tracing is a valuable tool for determining geometrical and mechanical properties of entangled polymer networks. This study used mechanically programmable DNA nanotubes embedded in F-actin and synthetic DNA networks to measure network properties in relation to tracer stiffness, suggesting that existing models should consider additional interfilament interactions for a more accurate description of polymer network behavior.
Article
Environmental Sciences
T. Yoshida, N. Hanasaki, K. Nishina, J. Boulange, M. Okada, P. A. Troch
Summary: This study presents a novel framework for calibrating global hydrological models (GHMs) by regionalizing parameters based on climate similarities. The results show that this method can achieve satisfactory and good simulation performances, and the identified parameters exhibit consistency with physical interpretations.
WATER RESOURCES RESEARCH
(2022)
Article
Chemistry, Physical
Xiaocui Li, You Meng, Wanpeng Li, Jun Zhang, Chaoqun Dang, Heyi Wang, Shih-Wei Hung, Rong Fan, Fu-Rong Chen, Shijun Zhao, Johnny C. Ho, Yang Lu
Summary: All-inorganic lead halide perovskites (CsPbX3) have attracted attention for energy conversion due to their outstanding performance and enhanced environmental stability. In this study, single-crystal CsPbX3 micropillars were successfully morphed into various shapes without causing cleavage or cracks. This exceptional plasticity is enabled by the slips of partial dislocations on multiple {110} planes.
Article
Environmental Sciences
Robert Chlumsky, Juliane Mai, James R. Craig, Bryan A. Tolson
Summary: The improvement of hydrological modeling frameworks allows for both model structure and parameters to be automatically calibrated and evaluated. The blended model structure calibration method can identify near-optimal model structures at significantly lower computational cost, as well as help identify dominant processes and model structures in catchments.
WATER RESOURCES RESEARCH
(2021)
Article
Construction & Building Technology
Juntao Kang, Yanshuo Liu, Jiale Yuan, Chunpeng Chen, Lei Wang, Zechuan Yu
Summary: Waste rubber can be recycled and added to concrete without significantly reducing its mechanical properties. The surface treatment of rubber particles alleviates the reduction in mechanical properties and modifies the interface between cement and rubber particles. The effectiveness of the surface treatment is evaluated through experiments and simulations, predicting the upper limit of its positive impact on compressive strength.
CONSTRUCTION AND BUILDING MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Aylin Ahadi, Solveig Melin
COMPUTATIONAL MATERIALS SCIENCE
(2016)
Article
Automation & Control Systems
Mathias Agmell, Aylin Ahadi, Oleksandr Gutnichenko, Jan-Eric Stahl
INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY
(2017)
Article
Engineering, Mechanical
Ling Chen, Aylin Ahadi, Jinming Zhou, Jan-Eric Stahl
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE
(2017)
Article
Engineering, Manufacturing
M. Agmell, A. Ahadi, J. M. Zhou, R. L. Peng, V. Bushlya, J. -E. Stahl
MACHINING SCIENCE AND TECHNOLOGY
(2017)
Article
Automation & Control Systems
Mathias Agmell, Volodymyr Bushlya, Sampsa V. A. Laakso, Aylin Ahadi, Jan-Eric Stahl
INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY
(2018)
Article
Nanoscience & Nanotechnology
Martin Ek, C. Leon M. Petersson, Jesper Wallentin, David Wahlqvist, Aylin Ahadi, Magnus Borgstrom, Reine Wallenberg
Summary: Nanowire growth enables creation of embedded heterostructures, but poses challenges for compositional characterization through transmission electron microscopy. Residual strain in certain regions can cause the two characterization techniques to diverge from the true value.
Article
Materials Science, Multidisciplinary
Amin Mirzai, Solveig Melin, Aylin Ahadi
Summary: The impact of impurity configuration on electronic and optical properties of YVO4 was investigated using plane-wave DFT. The valence and conduction bands vary with the impurity configuration, and the formation energy is dependent on the dopant location. Absorption coefficient and refractive index were obtained using a modified HSE functional.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Elis Sjogren-Levin, Wolfgang Pantleon, Aylin Ahadi, Zoltan Hegedus, Ulrich Lienert, Nobuhiro Tsuji, Kei Ameyama, Dmytro Orlov
Summary: In situ X-ray diffraction was used to study the tensile deformation behavior of HS nickel, which consists of a continuous network of fine grains and islands of coarse grains. A separation algorithm was developed to analyze the X-ray diffraction signals from coarse and fine grains separately. Line profile analysis was used to examine the evolution of local stresses and microstrains in different grain fractions. The study identified several stages during yielding and the onset of plastic deformation in HS nickel, and found that the plastic deformation of coarse grains is constrained by the network of fine grains.
SCRIPTA MATERIALIA
(2023)
Article
Materials Science, Multidisciplinary
Aylin Ahadi, Jakob Krochmal
AIMS MATERIALS SCIENCE
(2018)
Proceedings Paper
Engineering, Industrial
Mathias Agmell, Daniel Johansson, Sampsa V. A. Laakso, Avlin Ahadi, Jan-Eric Stahl
16TH CIRP CONFERENCE ON MODELLING OF MACHINING OPERATIONS (16TH CIRP CMMO)
(2017)
Article
Materials Science, Multidisciplinary
Aylin Ahadi, Per Hansson, Solveig Melin
COMPUTATIONAL MATERIALS SCIENCE
(2017)
Proceedings Paper
Engineering, Mechanical
Solveig Melin, Per Hansson, Aylin Ahadi
21ST EUROPEAN CONFERENCE ON FRACTURE, (ECF21)
(2016)
Proceedings Paper
Engineering, Mechanical
Aylin Ahadi, Per Hansson, Solveig Melin
21ST EUROPEAN CONFERENCE ON FRACTURE, (ECF21)
(2016)
Proceedings Paper
Microscopy
Nina Reistad, Mallory Mayjonade, Aylin Ahadi, Stefan Andersson-Engels
BIOPHOTONICS SOUTH AMERICA
(2015)