Publications

Influence of Topological Segment Length on the Mechanical Properties of Semicrystalline Polyethylene: A Bias-Controlled Monte Carlo Approach

Published in Macromolecules, 2025

The paper generated semicrystalline systems with different segment length configurations by introducing biasing into the hybrid Monte-Carlo method, and investigated the effect of the length of topological segments on the macroscopic stress-strain behavior. It also unveils the full picture of the role of bridges in tensile deformations.

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Dependence of Thermally Activated Relaxation of Crystalline Stems on the Molecular Topology at Crystalline/Amorphous Interfaces in Polyethylene

Published in Journal of Chemical Theory and Computation, 2024

The paper uses a hybrid Monte Carlo method to generate semicrystalline systems realistic morphology in the amorphous phase, and studies the dependence of relaxation dynamics of stems on their molecular topology in amorphous phases.

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Devastator: A Scalable Parallel Discrete Event Simulation Framework for Modern C++

Published in SIGSIM-PADS 24: Proceedings of the 38th ACM SIGSIM Conference on Principles of Advanced Discrete Simulation, 2024

Introduced a hybrid communication model to take advantage of the locality in parallel discrete event simulations.

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Coarse-grained molecular simulation of the role of curing rates on the structure and strength of polyurea

Published in Computational Material Science, 2023

The paper presents a reactive coarse-grained molecular model to simulate the effects of curing rates on the structure and mechanical properties of polyurea.

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KDE-Based Coarse-graining of Semicrystalline Systems with Correlated Three-body Intramolecular Interaction

Published in arXiv, 2023

Introduced bond-angle correlation into coarse-graining and reproduced the correlated bond-angle distributions.

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Jianlan Ye

Publications

Influence of Topological Segment Length on the Mechanical Properties of Semicrystalline Polyethylene: A Bias-Controlled Monte Carlo Approach

Dependence of Thermally Activated Relaxation of Crystalline Stems on the Molecular Topology at Crystalline/Amorphous Interfaces in Polyethylene

Devastator: A Scalable Parallel Discrete Event Simulation Framework for Modern C++

Coarse-grained molecular simulation of the role of curing rates on the structure and strength of polyurea

KDE-Based Coarse-graining of Semicrystalline Systems with Correlated Three-body Intramolecular Interaction