This review comprehensively discusses the application of carbon–metal compound composites as CDI electrodes paying special attention to their synthesis–structure–desalination performance relationships.

No abstract

No abstract

In this study, molecular dynamics simulation is used to investigate the effects of water-based substitutional defects in zeolitic imidazolate frameworks (ZIF)-8 membranes on their reverse osmosis (RO) desalination performance. ZIF-8 unit cells containing up to three defect sites are used to construct the membranes. These substitutional defects can either be Zn defects or linker defects. The RO desalination performance of the membranes is assessed in terms of the water flux and ion rejection rate. The effects of defects on the interactions between the ZIF-8 membranes and NaCl are investigated and explained with respect to the radial distribution function (RDF) and ion density distribution. The results show that ion adsorption on the membranes occurs at either the nitrogen atoms or the defect sites. Complete NaCl rejection can be achieved by introducing defects to change the size of the pores. It has also been discovered that the presence of linker defects increases membrane hydrophilicity. Overall, molecular dynamics simulations have been used in this study to show that water-based substitutional defects in a ZIF-8 structure reduce the water flux and influence its hydrophilicity and ion adsorption performance, which is useful in predicting the type and number of defect sites per unit cell required for RO applications. Of the seven ZIF-8 structures tested, pristine ZIF-8 exhibits the best RO desalination performance.

No abstract

The contributions of the author and co-authors are as follows:• I build the model, conducted the simulations, analyzed the results, and drafted the manuscript.First and foremost, I would like to express my sincere gratitude and appreciation to my supervisor, Professor Kun Zhou, for providing sound advice and tremendous encouragement to me during my Ph.D. journey. His commitment and passion for scientific research have pushed me to perform well in my research endeavours.Furthermore, completing my studies under his guidance has been a great pleasure and invaluable experience.I am also very grateful to my co-supervisor, Professor Adrian Wing-Keung Law, for his insightful comments that enhanced my critical thinking skills. It has been an incredible opportunity to work with him and receive guidance from him.My sincere thanks also go to my Mentor, Professor Zhong Chen, for his encouragement and for allowing me to serve as a teaching assistant in one of his courses. These experiences have been helpful and added value to my Ph.D. journey. My appreciation also goes to Associate Professor Bo Liu, Dr. Madhavi Dahanayaka, Dr. Hieu Trung Kieu, Liming You, and Han Zheng for their support and encouragement. The discussions with them have been beneficial and invaluable to the success of my work. I would like to acknowledge the Interdisciplinary Graduate Program, Nanyang Technological University, for their financial backing and my research center, Environmental Process Modeling Centre, Nanyang Environment and Water Research Institute, for the support throughout my Ph.D. course. I am genuinely thankful to the administrative staff of all the institutions, including

Bimetallic MOFs, which contain two different types of metal nodes within their porous structures, have emerged as a novel class of materials that exhibit tunable properties, rendering them suitable for various applications. In this research, molecular dynamics (MD) simulations are conducted to assess the performance of 2D Hexaaminobenzene (HAB)-derived MOF membranes in reverse osmosis seawater desalination. The membranes display different Co:Cu metal node ratios and degrees of offset nanosheets, and their ion rejection rates and water flux values are compared. In particular, their behaviors are explained through the corresponding radial distribution functions, density distributions, and interaction energy values. Our findings reveal that of the four MOF membranes studied, CuHAB exhibits the best performance in terms of water flux. In addition, the pore diameter of the MOFs is dependent on the ratio of the Co and Cu nodes inside their respective MOF membranes. To achieve high water flux, it is recommended for the membranes to have large hydrophobic pores, while the membrane must display poor salt adsorption to prevent salt ions from permeating through. It is also observed that Co nodes exhibit greater affinity toward the O atoms of the water molecules and the Cl − ions than the Cu nodes. Due to the hydrophobic nature of the small CoHAB pores, offsetting the nanosheets that constitute the membranes can improve salt rejection but show no significant effect on water flux. Overall, this study shows that MD simulations can effectively determine the optimal ratio of metal nodes in bimetallic 2D MOF membranes to achieve desirable water flux values and ensure excellent salt rejection.

No abstract