Article
Materials Science, Multidisciplinary
Kevin Chu, Adrian Diaz, Youping Chen, Ting Zhu, David L. McDowell
Summary: This study explores the application of Concurrent Atomistic-Continuum method to model dislocation mobility in random alloys at extended length scales. The results demonstrate the elimination of spurious stresses in transition regions and accurate capture of local stress fluctuations in the dislocation core region with reduced degrees of freedom by nearly 40%.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Xiangwen Wang, Simon L. Clegg, Devis Di Tommaso
Summary: In this study, atomistic simulations were used to determine the parameters of thermodynamic hydration models. A cooperative hydration model was implemented to categorize water molecules in electrolyte solutions into different subpopulations. By reparameterizing the models with the computed values of the parameters, the osmotic coefficients of MgCl2 solutions consistent with measurements were obtained.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hui Tian, Xiaoting Niu, Xianzhu Jiang, Guobiao Cai, Ruizhi Li
Summary: In this study, a finite-rate oxidation model for carbon fibers was built based on atomistic simulations. The active sites and main reaction paths on the carbon fiber surface were revealed by tracking atom states. The model can predict the ablation rate of carbon fibers under high temperature conditions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Acoustics
J. W. Yan, W. Zhang
Summary: This paper introduces a new method to precisely measure the thickness of one-atomic materials using the atomistic-continuum method. It accurately determines the wall thickness of graphene, Young's modulus, and bending rigidity, and confirms the accuracy through vibration studies and different models. The study also discusses the usage of scale parameter and value.
JOURNAL OF SOUND AND VIBRATION
(2021)
Article
Mechanics
Qingdian Zhang, Congshan Zhuo, Junlei Mu, Chengwen Zhong, Sha Liu
Summary: In this study, the Rykov model is introduced to broaden the application scope of MDVM, enabling it to simulate multi-scale, strongly non-equilibrium, diatomic molecular gas flow, with certain efficiency improvements compared to the diatomic UGKS.
Article
Mechanics
Hesam Moslemzadeh, Soheil Mohammadi
Summary: A new concurrent multiscale method based on the maximum entropy statistical method is proposed for the analysis of amorphous materials. This method allows for accurate analysis of the irregular structure of amorphous materials and overcomes the limitations of conventional techniques. It combines entropy-based finite element method and atomistic-based multiscale technique to discretize different regions with varying conditions. This method is verified and applied to simulate an amorphous silicon specimen.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Article
Materials Science, Multidisciplinary
Alexander S. Davis, Vinamra Agrawal
Summary: Coupled atomistic-continuum methods can model dynamic material behavior at a lower computational cost, but suffer from wave reflections at the interfaces. This work presents a technique to incorporate the full spectrum of phonons in the coarse-scaled regions, allowing coherent wave propagation.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Engineering, Multidisciplinary
Alexander S. Davis, Jeffrey T. Lloyd, Vinamra Agrawal
Summary: The study developed two methods within the CAC framework to simulate shock wave propagation, accurately modeling shock wave velocities and tracking wave front propagation in large-scale domains. It demonstrates the potential of the CAC method and shows how a moving window technique can be used to study highly nonlinear, transient phenomena in a multiscale framework.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Jae Hun Kim, Haolin Wang, Jihun Lee, Hyunseong Shin
Summary: A multiscale bridging method is proposed to describe the elasto-plastic behavior of polymer nanocomposites affected by the interphase. The inverse characterization method is used to investigate the influence of epoxy network crosslink ratio and nanoparticle radius on the behavior of the interphase. Multiscale homogenization analysis is conducted to analyze the behavior of the representative volume element.
MECHANICS OF ADVANCED MATERIALS AND STRUCTURES
(2022)
Article
Mathematics, Interdisciplinary Applications
Tobias Kaiser, Joris J. C. Remmers, Marc G. D. Geers
Summary: Computational multiscale methods rely on accurate representation of microscale morphology and its constituents for quality prediction, which makes the formulations computationally demanding. This study explores the applicability of an adaptive wavelet-based collocation approach, deriving wavelet-based scale-bridging relations and a mapping algorithm. In-depth analysis of elementary problems in multiscale mechanics and analytical solutions are used to assess the accuracy of simulation results.
COMPUTATIONAL MECHANICS
(2022)
Article
Mathematics, Applied
Cong Xie, Gang Wang, Xinlong Feng
Summary: A new stabilized virtual element method for the convection-dominated diffusion problem is proposed in this paper, which combines the robustness of variational multiscale method and the flexibility of virtual element method. The method is easy to implement, does not require user-defined parameters, and allows for easy a priori error estimation. Numerical experiments demonstrate good agreement with theoretical convergence rates and validate the stabilization effect.
APPLIED MATHEMATICS LETTERS
(2021)
Article
Chemistry, Physical
Hafiz Saqib Ali, Richard H. Henchman
Summary: The energy-entropy multiscale cell correlation (EE-MCC) method is used to calculate toluene-water log P values of 16 drug molecules in the SAMPL9 physical properties challenge. The log P values calculated by EE-MCC have a mean average error of 0.82 and standard error of the mean of 0.97 versus experiment, which is comparable with the best methods entered in SAMPL9. The main contribution to log P is from energy. Less polar drugs have more favourable energies of transfer.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Thermodynamics
Petr Vagner, Michal Pavelka, Ogul Esen
Summary: The proposed theory combines mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization, and magnetization at multiple scales. It uses semidirect products to construct the mechanical part geometrically and introduces gradient dynamics for the thermodynamic part within the GENERIC framework. Dynamic MaxEnt reductions are then carried out to simplify the model and recover standard engineering models as low-level limits. The theory is compared to recent literature for validation.
CONTINUUM MECHANICS AND THERMODYNAMICS
(2021)
Article
Automation & Control Systems
Taoping Liu, Wentian Zhang, Jun Li, Maiken Ueland, Shari L. Forbes, Wei Xing Zheng, Steven Weidong Su
Summary: This article proposes a stable feature extraction algorithm for electronic noses using the impulse response as the feature and a multiscale wavelet kernel regularization matrix to combat noise. Numerical and field experiments demonstrate the performance and accuracy of this feature extraction method, showcasing its potential in the field of electronic noses.
IEEE TRANSACTIONS ON SYSTEMS MAN CYBERNETICS-SYSTEMS
(2022)
Article
Mathematics, Applied
Yangshuai Wang, Hao Wang
Summary: In this paper, an efficient error control strategy is presented for a concurrent multiscale method in molecular mechanics. The adaptive algorithm for the method is developed based on a modified error estimator and a specially designed mesh structure. Numerical experiments show that the adaptive strategy improves the efficiency while maintaining the optimal convergence rate.
JOURNAL OF SCIENTIFIC COMPUTING
(2023)
Article
Computer Science, Interdisciplinary Applications
Ying Song, Shaofan Li, Yunbo Li
Summary: In this work, a peridynamics approach is used to develop an inhomogeneous sea ice model and simulate crack propagation in a thermo-mechanical field of ice sheet. The proposed model not only provides an efficient tool to simulate the complex deformation pattern in ice failure process, but also reveals the mechanical mechanism of fracture in ice.
ENGINEERING WITH COMPUTERS
(2023)
Review
Computer Science, Interdisciplinary Applications
Dana Bishara, Yuxi Xie, Wing Kam Liu, Shaofan Li
Summary: Multiscale simulation and homogenization are essential computational technologies in material modeling and design, but their adoption in the industrial sector has been limited due to high computational cost. The rapid advancements in artificial intelligence and machine learning have provided new solutions to enhance the computational efficiency and accuracy of multiscale simulations.
ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING
(2023)
Correction
Computer Science, Interdisciplinary Applications
Wing Kam Liu, Shaofan Li, Harold S. Park
ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING
(2023)
Article
Mathematics, Interdisciplinary Applications
Yuxi Xie, Boyuan Li, Chao Wang, Kun Zhou, C. T. Wu, Shaofan Li
Summary: In this research, a Bayesian Regularization Network based Geometric Deviation Control (BRN-GDC) algorithm is developed to mitigate thermal distortion in 3D printing. The BRN-GDC method is training-free and does not require lots of data due to its shallow regularization network architecture. Unlike conventional point set registration methods, the Bayesian regularization network approach works well in finding the global geometric deviation field in 3D printing where there is a lack of one-to-one correspondence between design point data and scan point data. Two experiments in this paper demonstrate the capability of the BRN-GDC algorithm to control parameter- and location-dependent thermal distortion in 3D printing.
COMPUTATIONAL MECHANICS
(2023)
Article
Engineering, Chemical
Fujian Zhang, Zhongqiang Zhang, Zhen Liu, Guanggui Cheng, Shaofan Li, Jianning Ding
Summary: The concept of temporal selectivity breaks the paradigm of permeability and selectivity in membrane separation technology. In this study, a rotating centrifuge model made of porous copper foil covered with porous graphene was designed to explore the possibility of realizing temporal selectivity on a porous composite graphene-copper membrane (GCuM). The results show that the permeability of the porous rotating GCuM is significantly higher than commercial and other advanced reverse osmosis membranes, with a high salt rejection rate. The molecular mechanism analysis reveals that the boundary slip velocity plays a key role in salt rejection.
Article
Mechanics
Jincheng Fan, Heping Xie, Shaofan Li, Heng Zhang, Yong Zhang
Summary: The paper provides new insights into the bond-based Peridynamics (BPD) and ordinary state-based Peridynamics (OSPD) models by studying the bond length change and micro-potential function. The nonlocal elastic strain energy density (NESED) and constitutive bond force densities are discussed using specific influence functions. The findings show that the proposed method can retrieve the results of the OSPD model for small deformations. Additionally, the Peridynamic model has descriptive and predictive capabilities.
ENGINEERING FRACTURE MECHANICS
(2023)
Article
Mathematics, Interdisciplinary Applications
Dana Bishara, Shaofan Li
Summary: In this study, a machine learning-assisted multiscale method is proposed to efficiently eliminate the effects of loading rate and mesh size, leading to improved accuracy in homogenization results while maintaining consistency at the atomic level.
COMPUTATIONAL MECHANICS
(2023)
Article
Engineering, Multidisciplinary
Qi Zhang, Nhon Nguyen-Thanh, Weidong Li, A-Man Zhang, Shaofan Li, Kun Zhou
Summary: A coupling approach of the isogeometric-meshfree method and the peridynamic method is developed for static and dynamic crack propagation. The approach allows for flexible modeling of cracks while maintaining exact geometry representation. By using the balanced force principle, the isogeometric-meshfree nodes are directly coupled with peridynamic points, effectively eliminating surface effects and enforcing boundary conditions. The coupling approach achieves adaptive coupling with the same convergence rate as the isogeometric-meshfree method and is extended to crack problems with contact loading.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Mechanics
Renwei Liu, Yanzhuo Xue, Shaofan Li
Summary: In this study, a novel three-dimensional micro-potential-based peridynamics model is developed for simulating deformation and fracture of solid materials. The model considers bond deformation with a square measure and constructs a 3D nonlocal strain tensor that includes nonlocal shear strain and nonlocal volumetric strain. The micro-potential energy generated by particle deformation follows the Xu-Needleman potential function, leading to the establishment of a micro-potential-based peridynamics constitutive model. The model's bond failure criterion based on energy release rate is derived and the numerical implementation of the model is provided. Mode I, II, and III cracks are used to verify the model's performance in simulating deformation, fracture, and nonlocal strain, crack nucleation, and propagation characteristics.
ENGINEERING FRACTURE MECHANICS
(2023)
Article
Mechanics
Dana Bishara, Shaofan Li
Summary: In this paper, a multiscale cohesive zone model is developed to simulate crack growth in polycrystalline solids by elaborating the second-order Cauchy-Born rule. The model discretizes a two-dimensional domain with bulk elements and finite width cohesive zone interphase, allowing crack propagation through both grain boundaries and grains. The correlation between micro and macroscale material properties is specified using the CB rule, and extensive numerical studies are conducted to investigate various factors and compare with other methods. The model shows the ability to predict both brittle and ductile fractures and maintains consistency in constitutive relations.
ENGINEERING FRACTURE MECHANICS
(2023)
Article
Computer Science, Interdisciplinary Applications
Renwei Liu, Yanzhuo Xue, Shaofan Li
Summary: In this study, a general approach is presented to incorporate the rate form finite elastoplasticity theory into the state-based peridynamics framework. The developed state-based peridynamics model includes isotropic hardening behaviors in mechanical response and is validated through convergence studies against finite element method. Additionally, a meshfree particle contact force model is incorporated to simulate impact problems. This work provides a systematic procedure to incorporate general inelastic constitutive models into the state-based peridynamics and establishes a foundation for further development of hyper-elastoplastic peridynamics material models.
ENGINEERING WITH COMPUTERS
(2023)
Article
Acoustics
L. Ma, C. S. Cai, L. H. Wu, S. F. Li
Summary: The measurement of tensile forces in suspenders is crucial for safety inspection and monitoring in large structural engineering projects. The frequency-based method is commonly used, but affected by factors such as additional damping and boundary conditions. This study derives the equation of damped motion for a suspender-damper system, develops a numerical solution method based on finite difference scheme, and proposes a frequency-based multiple parameter identification method. The research demonstrates that the position and damping coefficient of the damper significantly affect the frequency and mode of the suspender-damper system, and discusses the influencing mechanism. Numerical examples show that the proposed algorithm can accurately identify multiple system parameters of the suspender, with a maximum error of 1%. The study also discusses the influence of frequency errors.
JOURNAL OF SOUND AND VIBRATION
(2023)
Article
Computer Science, Interdisciplinary Applications
Quan Gu, Zhe Lin, Lei Wang, Zhijian Qiu, Surong Huang, Shaofan Li
Summary: Saturated soil-pore fluid interaction under earthquake shaking can cause extensive damages to critical infrastructure systems. Accurate modeling of this interaction is important for liquefaction analysis. The authors propose a novel solution strategy for modeling soil-pore fluid interaction, based on a hybrid Peridynamics (HPD) method. The method is validated and shown to be effective for solving the soil-pore fluid equations and applicable to a broad range of geotechnical earthquake engineering problems associated with liquefaction.
COMPUTERS AND GEOTECHNICS
(2023)
Article
Materials Science, Multidisciplinary
Xuan Hu, Shaofan Li
Summary: In this work, a cohesive Peierls-Rice-Beltz nonlocal continuum theory is developed and applied to model mesoscale dislocation motions and shear cracks in crystal solids. The main novelties of this work are the development of a bond-based peridynamics model and the ability to simulate different types of fractures. The proposed method is shown to be effective in modeling inelastic fracture in nonlocal cohesive media.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Mathematics, Interdisciplinary Applications
Weidong Li, Nguyen-Thanh Nhon, Qi Zhang, Hejun Du, Shaofan Li, Kun Zhou
Summary: A multigrid coupling approach of the extended isogeometric-meshfree method and bond-based peridynamics is developed for static and dynamic fracture problems. The approach divides the problem domain into two subdomains and connects them with interface meshes to capture fracture patterns.
COMPUTATIONAL MECHANICS
(2023)
