Related papers: Martini 3 Coarse-Grained Force Field for Carbohydr…
Large-scale 3D martensitic microstructure evolution problems are studied using a finite-element discretization of a finite-strain phase-field model. The model admits an arbitrary crystallography of transformation and arbitrary elastic…
We propose a novel method for refining force-field parameters of protein systems. In this method, the agreement of the secondary-structure stability and instability between the protein conformations obtained by experiments and those…
The development of coarse-grained (CG) molecular models typically requires a time-consuming iterative tuning of parameters in order to have the approximated CG models behaving correctly and consistently with, e.g., available…
In this work we present a novel computational method for embedding arbitrary curved one-dimensional (1D) fibers into three-dimensional (3D) solid volumes, as e.g. in fiber-reinforced materials. The fibers are explicitly modeled with highly…
Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system…
We address brittle fracture in anisotropic materials featuring two-fold and four-fold symmetric fracture toughness. For these two classes, we develop two variational phase-field models based on the family of regularizations proposed by…
Molecular simulations provide an effective route for investigating morphology evolution and structure-property relationship in polymer-clay nanocomposites (PCNCs) incorporating layered silicates like montmorillonite (MMT), an important…
This is the second paper of a three-part work the main aim of which is to provide a unified consistent framework for the phase-field modelling of cohesive fracture. Building on the theoretical foundations of the first paper, where…
Human transport to Mars and deep space explorations demand the development of new materials with extraordinary high performance-to-mass ratios. Promising candidates to fulfill these requirements are ultrahigh strength lightweight (UHSL)…
Carbohydrates, essential biological building blocks, exhibit functional mechanisms tied to their intricate stereochemistry. Subtle stereochemical differences, such as those between the anomers maltose and cellobiose, lead to distinct…
The phase separation of a simple binary mixture of incompatible linear polymers in solution is investigated using an extension of the sedimentation equilibrium method, whereby the osmotic pressure of the mixture is extracted from the…
We show how a ground state trial wavefunction of a Fermi liquid can be systematically improved introducing a sequence of renormalized coordinates through an iterative backflow transformation. We apply this scheme to calculate the ground…
Bottom-up coarse-grained molecular dynamics models are parameterized using complex effective Hamiltonians. These models are typically optimized to approximate high dimensional data from atomistic simulations. In contrast, human validation…
We focus on the derivation and analysis of a model for multi-component phase separation occurring on biological membranes, inspired by observations of lipid raft formation. The model integrates local membrane composition with local membrane…
Recently, the machine learning force field has emerged as a powerful atomic simulation approach for its high accuracy and low computational cost. However, its applications in the multi-component materials are relatively less. In this study,…
This work introduces a novel \textsf{AT1} phase-field framework for simulating quasi-static anti-plane shear fracture in geometrically linear elastic bodies. A key feature of this framework is the unification of $\xi$-based local mesh…
Three-field Fluid-Structure Interaction (FSI) formulations for fluid and solid are applied and compared to the standard two field-one field formulation for fluid and solid, respectively. Both formulations are applied in a non linear setting…
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…
Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones. Much of the progress in recent years was driven by exploiting prior knowledge about physical…
The Single Chain Mean Field theory is used to simulate the equilibrium structure of phospholipid membranes at the molecular level. Three levels of coarse-graining of DMPC phospholipid surfactants are present: the detailed 44-beads double…