24 papers · ranked by Valyu relevance
Steven A. Silber, Mikko Karttunen
aDepartment of Physics and Astronomy, The University of Western Ontario, 1151 Richmond Street, London, Ontario, Canada N6A 3K7 bCentre for Advanced Materials and Biomaterials Research, The University of Western Ontario, 1151 Richmond Street, London, Ontario, Canada N6A 5B7 cDepartment of Chemistry, The University of…
Kairi Masuda
Molecular dynamics simulation has been widely used to investigate underlying mechanisms of many phenomena from the atomic scale. However, it is often difficult for conventional molecular dynamics to treat a longer time scale because they are based on Newton’s equation. Here, we propose a new molecular dynamics…
Martin E. Glicksman, Peichen Wu, Kumar Ankit
Steady-state solid-liquid interfaces allow both analytic description as sharp-interface profiles, and numerical simulation via phase-field modeling as stationary diffuse-interface microstructures. Profiles for sharp interfaces reveal their exact shapes and allow identification of the thermodynamic origin of all…
Kaveh Dargahi Noubary, Michael Kellner, Britta Nestler, Annalisa Paolone + 1 more
'Annalisa Paolone' 'Vadim Sufiiarov'] For the first time, the experimental processing condition of a rotating directional solidification is simulated in this work, by means of a grand-potential-based phase-field model. To simulate the rotating directional solidification, a new simulation setup with a rotating…
Pingping Wu, Yongfeng Liang, Boris B. Straumal
The lattice phase field model is developed to simulate microstructures of nanoscale materials. The grid spacing in simulation is rescaled and restricted to the lattice parameter of real materials. Two possible approaches are used to solve the phase field equations at the length scale of lattice parameter. Examples for…
Meng Liu, Hongrui Zhou, Hui Jiang, Caixu Yue + 1 more
Numerical simulation of metal microstructure evolution is essential for material design and performance optimization. This paper reviews major simulation methods for key evolution mechanisms, including recrystallization, grain growth, slip, twinning, and phase transformation. The reviewed methods are classified into…
Kairi Masuda
Recently, phase-field modelling has been expanded to the molecular scale. However, such atomistic phase-field simulation cannot treat diffusive motions of molecules so far. Here, we modify phase-field modelling of molecular dynamics to include rigid body motions by employing quaternions and smooth random functions.…
Xiaoying Zhuang, Shuwei Zhou, Giang Huynh, P. Areias + 1 more
This paper presents an overview of the theories and computer implementation aspects of phase field models (PFM) of fracture. The advantage of PFM over discontinuous approaches to fracture is that PFM can elegantly simulate complicated fracture processes including fracture initiation, propagation, coalescence, and…
Laura Hannemose Rieger, Klemen Zelič, Igor Mele, Tomaž Katrašnik + 1 more
'Arghya Bhowmik'] Phase field models are an important mesoscale method that serves as a bridge between the atomic scale and the macroscale, used for modeling complex phenomena at the microstructure level. Machine learning can be employed to accelerate these simulations, enabling faster and more efficient analyses.…
Geralf Hütter, Fenil Lathiya, Vincent von Oertzen, Bjoern Kiefer
Phase-field models have become a standard tool for simulating complex microstructure evolution in materials, but their application to engineering-scale components is often hindered by prohibitive computational costs arising from the need to resolve fine-scale features. To address this challenge, we propose a consistent…
Md. Nasim, X. Zhang, Anter El–Azab, Yexiang Xue
The availability of tera-byte scale experiment data calls for AI driven approaches which automatically discover scientic models from data. Nonetheless, signicant challenges present in AI-driven scientic discovery: (i) The annotation of large scale datasets requires fundamental re-thinking in developing scalable…
Haohao Hao, Xiangwei Li, Cheng‐Lin Jiang, Huanshu Tan
- An improved conservative phase field method is developed for simulation of the two-phase incompressible flows. - A Profile-preservation formation is proposed to keep the interfacial profile at equilibrium state. - Mass conservation errors for each phase have been much reduced. - Applicability of proposed method is…
Mohammad Sarhil, Oleg Shchyglo, Dominik Brands, Jörg Schröder + 1 more
'Ingo Steinbach'] To model the mechanically-driven phase transformations, e.g. martensitic transformation, using the phasefield theory, suitable models are needed for describing the mechanical fields of the individual non-vanishing phase-fields in the interface regions in order to obtain the mechanical driving forces…
Zhiwei Zhang, Shuwang Li, John Lowengrub, Steven M. Wise
We present a fast, unconditionally energy-stable numerical scheme for simulating vesicle deformation under osmotic pressure using a phase-field approach. The model couples an Allen–Cahn equation for the biomembrane interface with a variable-mobility Cahn–Hilliard equation governing mass exchange across the membrane.…
Tian Tian, Chunyu Chen, Liang He, Wei Huayi
Recovery Error Estimates Authors: ['Tian Tian' 'Chunyu Chen' 'Liang He' 'Wei Huayi'] The phase field model is a widely used mathematical approach for describing crack propagation in continuum damage fractures. In the context of phase field fracture simulations, adaptive finite element methods (AFEM) are often employed…
Christopher K. Revell, Jeremy A. Herrera, Craig Lawless, Yinhui Lu + 3 more
Collagen is a key structural component of multicellular organisms and is arranged in a highly organised manner. In structural tissues such as tendons, collagen forms bundles of parallels fibres between cells, which appear within a 24 hour window between E13.5 and E14.5 during mouse embryonic development. Current models…
Sukriti Manna, Henry Chan, Avishek Ghosh, Tamoghna Chakraborti + 1 more
Zener pinning refers to the dispersion of fine particles which influences grain size distribution \textit{via} movement of grain boundaries in a polycrystalline material. Grain size distribution in polycrystals has a significant impact on their properties including physical, chemical, mechanical, and optical to name a…
Tong Li, Zhenting Yang, Chenghui Xu, Xinsheng Xu + 3 more
'Grzegorz Lesiuk' 'Dariusz Rozumek'] Quasicrystals (QCs) are representatives of a novel kind of material exhibiting a large number of remarkable specific properties. However, QCs are usually brittle, and crack propagation inevitably occurs in such materials. Therefore, it is of great significance to study the crack…
Authors not listed
The formation and modulation of biomolecular condensates as well as their structural and dynamic properties are determined by an intricate interplay of different driving forces, which down at the microscopic scale involve molecular interactions of the biological macromolecules and the surrounding solvent and ions.…
Konstantinos Mazarakos, Ramesh Prasad, Huan-Xiang Zhou
Phase separation of intrinsically disordered proteins (IDPs) is a phenomenon associated with many essential cellular processes, but a robust method to compute the binodal from molecular dynamics simulations of IDPs modeled at the all-atom level in explicit solvent is still elusive, due to the difficulty in preparing a…
Anupam Anand Ojha, Lane Votapka, Rommie Amaro
Understanding the interaction of ligands with biomolecules is an integral component of drug discovery and development. Challenges for computing thermodynamic and kinetic quantities for pharmaceutically relevant receptor-ligand complexes include the size and flexibility of the ligands, large-scale conformational…
Nayana Mukherjee, Abdul Wasim, Jagannath Mondal, Pushpita Ghosh
In this work we propose the formulation of a continuum model for liquid-liquid phase separation (LLPS) using reaction diffusion framework. We consider a well mixed liquid consisting of three phases, the dense droplet phase, the dilute phase and the remaining part to be solvent phase. As a key feature, the model…
Khovesh A. Ramdin, Markus Hackl, Shishir P. S. Chundawat
The analysis of particles bound to a surface by flexible tethers can facilitate understanding of various biophysical phenomena (e.g., molecular dynamics of DNA-protein or protein-ligand binding interactions, DNA extensibility and polymer biophysics). Being able to model such systems theoretically can aid in…
Authors not listed
Polysiloxanes are versatile polymeric materials with widespread applications in industries ranging from electronics to biomedical devices due to their unique thermal and viscoelastic properties. Accurate molecular simulations of polysiloxanes are essential for understanding their broad applications from the microscopic…