Jianzhong Wu

Jianzhong Wu, Mengyang Gu

Recent years have seen a significant increase in the use of machine intelligence for predicting electronic structure, molecular force fields, and the physicochemical properties of various condensed systems. However, substantial challenges remain in developing a comprehensive framework capable of handling a wide range of atomic compositions and thermodynamic conditions. This perspective discusses potential future developments in liquid-state theories leveraging on recent advancements of functional machine learning. By harnessing the strengths of theoretical analysis and machine learning techniques including surrogate models, dimension reduction and uncertainty quantification, we envision that liquid-state theories will gain significant improvements in accuracy, scalability and computational efficiency, enabling their broader applications across diverse materials and chemical systems.

Qiang Ji, Lin Cheng, Yue Zhou et al.

The integration of the high penetration of intermittent renewable energy sources (RES) and the retirement of thermal units have significantly aggravated the flexibility scarcity and real-time balancing challenges in power systems. Low-carbon steel production systems, based on green-hydrogen ironmaking and electrified melting, possess substantial demand response (DR) potential. This paper proposes a process-aware DR evaluation framework for hydrogen-integrated zero-carbon steel plants coupled with methanol production (H2-DRI-EAF-MeOH). First, a novel zero-carbon steel production system architecture is established to explicitly represent the energy-material flow coupling relationships among electricity, hydrogen, heat, iron, steel, CO2, and methanol. Second, to explicitly capture electric arc furnace (EAF) operational constraints while preserving optimization tractability, an operating feasible region model is developed and validated using field data from a pure hydrogen direct reduced iron and EAF plant, yielding an average relative error of 4.1%. Finally, a process-aware DR scheduling model is formulated by incorporating the proposed process deviation penalties to balance economic performance against process disturbance costs and operational acceptability. Additionally, dual-side evaluation metrics are developed to quantify grid-side regulation performance and load-side flexibility characteristics. Case studies demonstrate that under real-time pricing, the proposed system achieves an average DR capacity of 275.4 MW, improves the RES-load matching degree from 0.262 to 0.508, and reduces total operational costs by 17.78% compared with the baseline scheduling scheme. The proposed framework provides a theoretical foundation for RES-steel-chemical synergies.

Weiqi Hua, Ying Chen, Meysam Qadrdan et al.

Governments' net zero emission target aims at increasing the share of renewable energy sources as well as influencing the behaviours of consumers to support the cost-effective balancing of energy supply and demand. These will be achieved by the advanced information and control infrastructures of smart grids which allow the interoperability among various stakeholders. Under this circumstance, increasing number of consumers produce, store, and consume energy, giving them a new role of prosumers. The integration of prosumers and accommodation of incurred bidirectional flows of energy and information rely on two key factors: flexible structures of energy markets and intelligent operations of power systems. The blockchain and artificial intelligence (AI) are innovative technologies to fulfil these two factors, by which the blockchain provides decentralised trading platforms for energy markets and the AI supports the optimal operational control of power systems. This paper attempts to address how to incorporate the blockchain and AI in the smart grids for facilitating prosumers to participate in energy markets. To achieve this objective, first, this paper reviews how policy designs price carbon emissions caused by the fossil-fuel based generation so as to facilitate the integration of prosumers with renewable energy sources. Second, the potential structures of energy markets with the support of the blockchain technologies are discussed. Last, how to apply the AI for enhancing the state monitoring and decision making during the operations of power systems is introduced.

Boyu Zhang, Mushen Zhou, Jianzhong Wu et al.

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale screening. Graph Convolution Neural Network (GCNN) is one of the most successful machine learning methods because of its flexibility and effectiveness in describing 3D structural data. Most existing GCNN models focus on the topological structure but overly simplify the three-dimensional geometric structure. However, in materials science, the 3D-spatial distribution of atoms is crucial for determining the atomic states and interatomic forces. This paper proposes an adaptive GCNN with a novel convolution mechanism that simultaneously models atomic interactions among all neighbor atoms in three-dimensional space. We apply the proposed model to two distinctly challenging problems on predicting material properties. The first is Henry's constant for gas adsorption in Metal-Organic Frameworks (MOFs), which is notoriously difficult because of its high sensitivity to atomic configurations. The second is the ion conductivity in solid-state crystal materials, which is difficult because of few labeled data available for training. The new model outperforms existing graph-based models on both data sets, suggesting that the critical three-dimensional geometric information is indeed captured.