Publications

All Publications can be found in Orcid 0000-0002-7256-5751

One-pot strategy for the preparation of nanoparticles grafted with bimodal polymers: An in-silico insight

We introduce a novel one-pot strategy that integrates “grafting-to” and “grafting-from” methods to create polymer-grafted bimodal NPs.

Jinyuan Mao, Jiajia Zhou*, Hong Liu*

One-pot strategy for the preparation of nanoparticles grafted with bimodal polymers: An in-silico insight

Entropy-Induced Localization and Sliding Dynamics of Rings on Polyrotaxane

The entropy effect determines the position of the rings.

Yan Wang, Hui Lu, An-Chang Shi*, Jiajia Zhou*, Guojie Zhang*, Hong Liu*

Olympic gels formed through catenation of dsDNA rings regulated by topoisomerase II: A coarse-grained model

An implicit DNA topoisomerase reaction model was implemented.

Zhongyan Zhang, Wenbo Zhao, Zhiyuan Cheng, Guojie Zhang*, Hong Liu*

Olympic gels formed through catenation of dsDNA rings regulated by topoisomerase II: A coarse-grained model

Morphology evolution and dynamics of sliding nanodroplets under external forces: A molecular dynamics study

We find that when droplet motion reaches a steady state, the steady velocity shows an unusual relationship with the external force such that the profile has two nearly linear regimes.

Wenbin Liu, Jianguo Zhang*, Hong Liu*

Network structure and properties of crosslinked bio-based epoxy resin composite: An in-silico multiscale strategy with dynamic curing reaction process

A multiscale simulation strategy was proposed to study the curing reaction on the network formation and corresponding mechanical properties of a bio-based epoxy resin composite.

Yan Wang, Han-Lin Gan, Chi-Xin Liang, Zhong-Yan Zhang, Mo Xie, Ji-Yuan Xing, Yao-Hong Xue, Hong Liu*

Network structure and properties of crosslinked bio-based epoxy resin composite: An in-silico multiscale strategy with dynamic curing reaction process

Self-limiting directional nanoparticle bonding governed by reaction stoichiometry

We show that for nanoparticles capped with complementary reactive polymers, a stoichiometric reaction leads to reorganization of the uniform ligand shell and self-limiting nanoparticle bonding, whereas electrostatic repulsion between colloidal bonds governs CM symmetry.

ChengLin Yi, Hong Liu, ShaoYi Zhang, YiQun Yang, Yan Zhang, Zhong-Yuan Lu, Eugenia Kumacheva*, Zhihong Nie*

Self-limiting directional nanoparticle bonding governed by reaction stoichiometry

Inverse Design of Molecular Weight Distribution in Controlled Polymerization via a One-Pot Reaction Strategy

We propose a novel one-pot reaction strategy that can facilitate the inverse design of the shape, breadth, and skew of the MWD in a controlled polymerization.

Hong Liu, Yao-Hong Xue, You-Liang Zhu, Feng-Long Gu, Zhong-Yuan Lu*

Inverse Design of Molecular Weight Distribution in Controlled Polymerization via a One-Pot Reaction Strategy

In-Depth Analysis of Supramolecular Interfacial Polymerization via a Computer Simulation Strategy

The supramolecular interfacial polymerization induced at the interface of water and oil phases is scrutinized with a dissipative particle dynamics simulation method coupled with a stochastic reaction model.

Ji-Yuan Xing, Yao-Hong Xue, Zhong-Yuan Lu*, Hong Liu*

Insight into the Polymerization-Induced Self-Assembly via a Realistic Computer Simulation Strategy

The dynamic process of polymerization-induced self-assembly (PISA) is simulated by the dissipative particle dynamics method coupled with the stochastic reaction model.

Yu-Dou Yan, Yao-Hong Xue, Huan-Yu Zhao, Hong Liu*, Zhong-Yuan Lu, Feng-Long Gu

Insight into the Polymerization-Induced Self-Assembly via a Realistic Computer Simulation Strategy

Distribution of the Number of Polymer Chains Grafted on Nanoparticles Fabricated by Grafting-to and Grafting-from Procedures

Polymer number distribution (PND) for polymer grafted nanoparticles (NPs) fabricated via the grafting-to technique can be described, without any fitting parameters, as a function of the conversion of polymer chains

Hong Liu,, Huan-Yu Zhao, Florian Müller-Plathe, Hu-Jun Qian, Zhao-Yan Sun, Zhong-Yuan Lu*

Dependence of Grafted Polymer Property on the Initiator Site Distribution in Surface-Initiated Polymerization: A Computer Simulation Study

We show a certain dependence of the polymer chain polydispersity on the heterogeneity of the initiator sites distribution during surface-initiated polymerization.

Yao-Hong Xue, Wei Quan, Xiao-Li Liu, Cheng Han, Hua Li, Hong Liu*

Dependence of Grafted Polymer Property on the Initiator Site Distribution in Surface-Initiated Polymerization: A Computer Simulation Study

A kinetic chain growth algorithm in coarse-grained simulations

A kinetic chain growth algorithm for coarse-grained (CG) simulations

Hong Liu*, You-Liang Zhu, Zhong-Yuan Lu, Florian Müller-Plathe

Influence of Grafting Surface Curvature on Chain Polydispersity and Molecular Weight in Concave Surface-Initiated Polymerization

Depending on different criteria for ceasing the reaction, different relationships between grafted chain polydispersity index and the grafting surface curvature can be categorized.

Hong Liu, You-Liang Zhu, Jing Zhang, Zhong-Yuan Lu*, Zhao-Yan Sun*

Multiscale Simulation Study on the Curing Reaction and the Network Structure in a Typical Epoxy System

Study the interplay between diffusion and curing reaction on the network formation and the corresponding mechanical properties of epoxy resins.

Hong Liu, Min Li*, Zhong-Yuan Lu*, Zuo-Guang Zhang, Chia-Chung Sun, Tian Cui

Influence of Surface-Initiated Polymerization Rate and Initiator Density on the Properties of Polymer Brushes

The initiator density, together with the polymerization rate, greatly determines the polymer brush structure, the initiation efficiency, and the graft density, especially when the initiator density is high

Hong Liu, Min Li, Zhong-Yuan Lu*, Zuo-Guang Zhang, Chia-Chung Sun