相关论文: A Unified Theoretical Treatment on Statistical Pro…
Self-consistent field theory (SCFT) is one of the useful methods to simulate phase separated structures of multi-component polymer systems. In this article, we propose an SCFT for semiflexible polymer melts, where the basic equations for…
In this paper, we present a new approach to the discrete version of the Wormlike Chain Model (WCM) of semiflexible polymers. Our solution to the model is based on a new computational technique called the Generalized Borel Transform (GBT)…
We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…
To meet the demand for complex geometries and high resolutions of small-scale flow structures, a two-stage fourth-order subcell finite volume (SCFV) method combining the gas-kinetic solver (GKS) with subcell techniques for compressible…
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…
In this paper, we develop a high-order adaptive virtual element method (VEM) to simulate the self-consistent field theory (SCFT) model in arbitrary domains. The VEM is very flexible in handling general polygon elements and can treat hanging…
The self-consistent field theory (SCFT) is a powerful framework for the study of the phase behavior and structural properties of many-body systems. In particular, polymeric SCFT has been successfully applied to inhomogeneous polymeric…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
A self consistent field theory for compressible polymer mixtures is developed by introducing elements of classical density functional theory into the framework of the Helfand theory. It is then applied to study free surfaces of binary (A,B)…
Exercising direct control over the unusual electronic structures arising from quantum confinement effects in graphene nanoribbons (GNRs) - atomically defined quasi one-dimensional (1D) strips of graphene - is intimately linked to geometric…
Graph neural networks (GNNs) have emerged as a powerful tool to process graph-based data in fields like communication networks, molecular interactions, chemistry, social networks, and neuroscience. GNNs are characterized by the ultra-sparse…
There has been an increasing interest in developing efficient immersed boundary method (IBM) based on Cartesian grids, recently in the context of high-order methods. IBM based on volume penalization is a robust and easy to implement method…
In this work, the phase function method (PFM) is employed for the first time to explicitly construct scattering wavefunctions for the $\alpha\alpha$ system using a single-term Morse potential. Unlike earlier PFM-based studies that primarily…
Bottle brushes are polymeric macromolecules made of a linear polymeric backbone grafted with side chains. The choice of the grafting density {\sigma}g, the length ns the grafted side chains and their chemical nature fully determines the…
Concept Factorization (CF), as a novel paradigm of representation learning, has demonstrated superior performance in multi-view clustering tasks. It overcomes limitations such as the non-negativity constraint imposed by traditional matrix…
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…
Computationally generating novel synthetically accessible compounds with high affinity and low toxicity is a great challenge in drug design. Machine-learning models beyond conventional pharmacophoric methods have shown promise in generating…
The ability to synthesize shape-controlled polymer particles will benefit a wide range of applications including targeted drug delivery and metamaterials with reconfigurable structures, but existing synthesis approaches are commonly…
We present a method to construct pseudo-BCS wave functions from the one-body density matrix. The resulting many-body wave function, which can be produced for any fermion systems, including those with purely repulsive interactions, has the…
Centroid-based methods including k-means and fuzzy c-means are known as effective and easy-to-implement approaches to clustering purposes in many applications. However, these algorithms cannot be directly applied to supervised tasks. This…