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Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
This study presents physical observations and insights into particle migration characteristics throughout the suffusion process. Using a purpose-built coaxial permeameter cell, suffusion experiments were conducted on idealised internally…
We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…
In this feature article, we provide an overview of our research on statistical copolymers as a coating material for metal oxide nanoparticles and surfaces. These copolymers contain functional groups enabling non-covalent binding to oxide…
An innovative image analysis technique is proposed to process real solar cell pictures, identify grains and grain boundaries in polycrystalline Silicon, and finally generate finite element meshes. Using a modified intrinsic cohesive zone…
A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…
We demonstrate how self-assembled monolayers of aromatic molecules on copper substrates can be converted into high-quality single-layer graphene using low-energy electron irradiation and subsequent annealing. We characterize this…
Proposing new materials by atom substitution based on periodic table similarity is a conventional strategy of searching for materials with desired property. We introduce a machine learning frame work that promotes this paradigm to be…
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…
In this paper, we develop an iterative scheme to construct multiscale basis functions within the framework of the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for the mixed formulation. The…
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer…
Block copolymers provide a wonderful platform in studying the soft condensed matter systems. Many fascinating ordered structures have been discovered in bulk and confined systems. Among various theories, the self-consistent field theory…
Path-integral Monte Carlo calculations have been performed to study the $^4$He adsorption on $\gamma$-graphyne, a planar network of benzene rings connected by acetylene bonds. Assuming the $^4$He-substrate interaction described by a…
Understanding the (de)mixing behavior of multicomponent lipid bilayers is an important step towards unraveling the nature of spatial composition heterogeneities in cellular membranes and their role in biological function. We use…
Identifying structural parameters in linear simultaneous-equation models is a longstanding challenge. Recent work exploits information in higher-order moments of non-Gaussian data. In this literature, the structural errors are typically…
The detailed analysis of molecular structures and properties holds great potential for drug development discovery through machine learning. Developing an emergent property in the model to understand molecules would broaden the horizons for…
This paper presents a method for mathematical modelling of surfaces conditioned on empirical data. It is based on solving a discrete biharmonic equation over a domain with given inner point and inner curve data. The inner curve data is used…
Sampling with the Generalised Atmospheric Rosenbluth Method (GARM) is a technique for estimating the distributions of lattice polymer models that has had some success in the study of linear polymers and lattice polygons. In this paper we…
This article proposes a novel analytical model for the anisotropic multi-layer structures containing magnetically biased graphene sheets. The multi-layer structure is composed of various magnetic materials. An external magnetic field is…