Welcome to the \((M)^3\) (Multiscale Molecular Modeling, pronounced Cubic) Lab @ Xi’an Jiaotong Liverpool University! We are a theoretical and computational research group led by Dr. Zhenghao Wu (吴正浩). We use and develop tools such as molecular simulations, coarse-graining methods, statistical mechanical theories, and machine learning algorithms to study the behaviors of soft matter. We are particularly interested in polymers and biomolecules. The goal of our group is to understand, predict, and rationally design macromolecular materials to fight modern “Zombies” (energy, healthcare and sustainbility questions). To achieve these, we believe advancements in the following two areas are needed:
- To advance the multiscale simulation capabilities to understand and predict materials properties from molecular to continuum levels
- To develop intelligent approaches for materials-by-design of functional materials under normal and extreme conditions
News
| Jan 28, 2025 | Zhirui (UG student) published a first-author paper on Journal of Physical Chemistry B: Force-Field Benchmark for Polydimethylsiloxane: Density, Heat Capacities, Isothermal Compressibility, Viscosity and Thermal Conductivity |
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| Jan 13, 2025 | Dr. Wu co-authored a review paper published in Current Opinion in Solid State Materials Science: A Practical Guide to Machine Learning Interatomic Potentials–Status and Future |
| Dec 20, 2024 | Dr. Wu co-authored a paper published in Advanced Materials: Field-Induced Polarization Rotation in Order-Disorder (K,Na)NbO3-Based Ferroelectrics |
| Nov 10, 2024 | Dr. Wu gave a contributed talk at CCS Conference of Theory, Computation, and Modeling for Soft Matter (Guangzhou). |
| Jul 21, 2024 | Dr. Wu gave an invited talk at SES 2024 Annual Meeting (Hangzhou) hosted by Westlake University |
