Related papers: Microscopic Phase-Field Modeling
Atmospheric models used for weather and climate prediction are traditionally formulated in a deterministic manner. In other words, given a particular state of the resolved scale variables, the most likely forcing from the sub-grid scale…
Phase estimation protocols provide a fundamental benchmark for the field of quantum metrology. The latter represents one of the most relevant applications of quantum theory, potentially enabling the capability of measuring unknown physical…
We use a simplified model which is based on the same physics as inherent in most statistical models for nuclear multifragmentation. The simplified model allows exact calculations for thermodynamic properties of systems of large number of…
Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms,…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
Conservative and non-conservative phase-field models are considered for the numerical simulation of lateral phase separation and coarsening in biological membranes. An unfitted finite element method is devised for these models to allow for…
The reliability of any day-to-day material is critically dictated by its properties. One factor which governs the behaviour of a material, under a given condition, is the microstructure. Despite the absence of any phase transformation, a…
A phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods, phase field simulations were carried out…
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…
Accurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, we present a machine learning directed, multiobjective…
This paper is an invitation to the process systems engineering community to change the paradigm for process plants. The goal is to achieve much easier convergence while retaining accuracy on par with the rigorous models. Accurate plant…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
We propose a hierarchy of multi-level kinetic Monte Carlo methods for sampling high-dimensional, stochastic lattice particle dynamics with complex interactions. The method is based on the efficient coupling of different spatial resolution…
There is a high interest in accelerating multiscale models using data-driven surrogate modeling techniques. Creating a large training dataset encompassing all relevant load scenarios is essential for a good surrogate, yet the computational…
Numerical models of biomass particle pyrolysis focus on either the solid particle evolution or on the surrounding gas-phase dynamics, neglecting the coupled interactions between the two. This work addresses this limitation by proposing a…
In the present work we introduce a novel graded-material design based on phase-field and topology optimization. The main novelty of this work comes from the introduction of an additional phase-field variable in the classical single-material…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Sintering is an important processing step in both ceramics and metals processing. The microstructure resulting from this process determines many materials properties of interest. Hence the accurate prediction of the microstructure,…
Phase-field models of fracture introduce smeared cracks of width commensurate with a regularisation length parameter $\epsilon$ and obeying a minimum energy principle. Mesh adaptivity naturally suggests itself as a means of supplying…