Article
Polymer Science
Christopher Balzer, Amalie L. Frischknecht
Summary: The structure and morphology of ionic aggregates in ionomer melts significantly affect their ion transport properties. By incorporating polarization in ionomer melts, this study examines the role of polarization in the structure and dynamics of pendant ionomers and compares it to non-polarizable systems. The results show that polarization leads to smaller ionic aggregates and less overall ion structuring. Additionally, the time scale for free counterion diffusion is found to be independent of the morphology under certain conditions.
Article
Chemistry, Physical
Hossein Jalali, Erfan Lotfi, Boya Radha, Mehdi Neek-Amal
Summary: This study investigates the impact of sodium chloride dissolution on the dielectric properties of nanoconfined water between graphene layers using molecular dynamics simulations. The results show that the out-of-plane dielectric constant of water increases with higher salt concentrations, while the in-plane dielectric constant decreases non-linearly. Interestingly, an abnormal increase in the in-plane dielectric constant is observed for channels with specific heights, possibly linked to the formation of a 2D-ice-like structure.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Xin Huang, Jingcun Fan, Hengan Wu, Fengchao Wang
Summary: The pinning force on the contact line is critical for the dynamics of liquid droplets when placed on a solid surface. Molecular dynamics simulations reveal a non-uniform distribution of liquid atoms near the solid surface, which gives rise to the self-adaptive pinning force on the contact line. A theoretical model is proposed to quantitatively describe the link between the pinning force and the molecular asymmetry in the local distribution of liquid atoms.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Biochemistry & Molecular Biology
Angelo Felline, Simone Conti, Michele Seeber, Marco Cecchini, Francesca Fanelli
Summary: This article presents the second update of Wordom, a program for manipulation and analysis of conformational ensembles from molecular simulations. The update expands existing modules and adds 21 new modules, which can be grouped into three sets analyzing atomic fluctuations and communication, ion-channel dynamics, and structural deformation. The updates enhance Wordom's suitability, completeness, user-friendliness, and efficiency for biomolecular simulation analysis.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2023)
Article
Chemistry, Physical
Federica Lodesani, Maria Cristina Menziani, Shingo Urata, Alfonso Pedone
Summary: This study systematically investigates the effects of simulation conditions on crystallization in highly viscous systems and finds that bias factor and temperature are the most effective parameters. Moreover, temperature rescaling proves to be a reliable approach for recovering free energy surfaces at lower temperatures.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Chuxuan Ding, Yunzhen Zhao, Jiaye Su
Summary: In this study, an interesting electropumping phenomenon for charge-modified carbon nanotubes (CNTs) was discovered through molecular dynamics simulations. The dynamics of cations and anions in electric fields exhibit distinct behaviors, leading to different water dynamics in positively and negatively charged CNTs. The ion flux shows a linear relationship with field strength, resulting in the same water flux behavior. Positive CNTs exhibit nearly 100% pumping efficiency, surpassing the efficiency of pristine CNTs.
Article
Construction & Building Technology
Zhiyong Liu, Yuncheng Wang, Dong Xu, Chuyue Zang, Yunsheng Zhang, Jinyang Jiang
Summary: The study revealed the mechanism of ions transport in gel pores, and found the influence of the electrical double layer and the percolation effect on ions transport.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Prabhat Tripathi, Morgan Chandler, Christopher Michael Maffeo, Ali Fallahi, Amr Makhamreh, Justin Halman, Aleksei Aksimentiev, Kirill A. Afonin, Meni Wanunu
Summary: This study characterizes and distinguishes RNA fiber structures with different degrees of branching using solid-state nanopore experiments and simulations. It is found that fibers with more branches produce longer and deeper ionic current blockades. Additionally, the study shows that the kissing loop interactions in the fibers are resistant to heating.
Article
Chemistry, Physical
Adwait Datar, Bohdan Tanyhin, Simone Melchionna, Maria Fyta
Summary: This study focuses on controlling the translocation dynamics of polyelectrolytes through coated nanopores for efficient detection. By modeling and analyzing the interactions between the pore, polymer, and detection modality, it provides insights into optimizing the translocation speed and dynamics.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Diego E. Kleiman, Diwakar Shukla
Summary: Machine learning is increasingly being used to improve the efficiency and accuracy of molecular dynamics simulations. Algorithms inspired by reinforcement learning have been developed to explore the slow collective variables of complex systems. However, most of these algorithms are not suitable for leveraging information gained from sampling a system from different initial states. To address this issue, two algorithms inspired by multiagent reinforcement learning are proposed to accelerate sampling by learning from different regions of the energy landscape through coordinated agents.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Analytical
Debasmita Ghosh, Frederic Rosu, Valerie Gabelica
Summary: In ion mobility mass spectrometry, using supercharging agents can lead to higher charge states of nucleic acids under negative charging, with some agents causing unwanted unfolding of nucleic acid structures. The mechanism of supercharging agents resembles the effect of lowering ionic strength on solution folds.
ANALYTICAL CHEMISTRY
(2022)
Article
Nanoscience & Nanotechnology
Chun Xie, Yingxin Hu, Zhekun Chen, Kuiting Chen, Linqiang Pan
Summary: This study introduces two strategies for tuning curved DNA origami structures, one through in silico simulation to introduce out-of-plane bending and twisting angles, and the other through the application of a chemical adduct to dynamically adjust curved spirals. The results demonstrate that these strategies effectively tune the bending and twisting of curved DNA structures, expanding their programmable accuracy.
Article
Biochemistry & Molecular Biology
Jie Liu, Tao Zhang, Shuyu Sun
Summary: The ion transport in protein nanochannels during peritoneal dialysis was investigated using molecular dynamics (MD) simulations and the MD Monte Carlo (MDMC) algorithm. The spatial distribution of ions and their temporal properties were accurately predicted, validating the suitability of the MDMC method for handling ion transport problems in protein nanochannels.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Polymer Science
Jiangtao Li, Fang Gu, Ning Yao, Haijun Wang, Qi Liao
Summary: The average square size of topologically interlocked molecules (TIMs) can be presented as a linear combination of contributions from the backbone and subcomponents. The effective exponent for the size dependence of the backbone and subcomponents on the number of subcomponent m asymptotically approaches a specific value with different corrections, leading to a surprising double asymptotic behavior for the architecture of the TIMs.
Article
Physics, Applied
Biyuan Liu, Le Zhou, Yixiang Wang, Shaobin Zhuo, Yanguang Zhou, Jinglei Yang, Zhigang Li
Summary: In this study, the diffusion of LiCl electrolytes in 3D-nanoporous graphene structures (3D-NGSs) was investigated using molecular dynamics simulations. The diffusion coefficients of water, Li+, and Cl- were calculated in 3D-NGSs with different LiCl concentrations, porosities, and surface charge densities. The results showed that the diffusion coefficients followed the Arrhenius Equation and power laws for the dependence on temperature and porosity, respectively. They decreased with increasing salt concentration.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Yi Li, Huanhuan Wang, Cameron Priest, Siwei Li, Ping Xu, Gang Wu
Summary: The passage discusses the importance of clean and efficient energy storage and conversion through sustainable water and nitrogen reactions, emphasizing the crucial role of electrochemical reactions in clean energy technologies and the significance of innovative electrocatalysis in boosting energy conversion efficiency.
ADVANCED MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Yongnan Chen, Zhicheng Wu, Gang Wu, Nan Wang, Qinyang Zhao, Jinheng Luo
Summary: The study showed that increasing strain rates in dual-phase steel leads to an increase in GNDs and LAGBs in ferrite, resulting in higher hardness. At lower strain rates, strain localization was observed within ferrite grains, while at higher strain rates, significant strain localization occurred at the ferrite/bainite interface.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Review
Chemistry, Multidisciplinary
Yuanzhi Zhu, Xiaoxuan Yang, Cheng Peng, Cameron Priest, Yi Mei, Gang Wu
Summary: This passage describes the application of carbon-supported single-atom catalysts in the electrochemical CO2 reduction reaction, and summarizes research progress on synthesis methods, intrinsic activity differences of metal centers, and strategies for enhancing activity.
Editorial Material
Chemistry, Physical
Shengwen Liu, Qiurong Shi, Gang Wu
Summary: Atomically dispersed and nitrogen-coordinated single iron site catalysts show promise as a replacement for platinum in proton-exchange membrane fuel cells, but face performance challenges. Identifying durable and non-durable FeN4 active sites is crucial for guiding high-performance catalyst design.
Article
Chemistry, Physical
Xing Cheng, Yue Lu, Lirong Zheng, Max Pupucevski, Hongyi Li, Ge Chen, Shaorui Sun, Gang Wu
Summary: By engineering the local coordination environment through lattice distortion of the TiO2 support, the atomically dispersed Pt catalyst exhibited enhanced performance for the hydrogen evolution reaction, showing superior mass activity and the highest turnover frequency compared to commercial Pt/C.
MATERIALS TODAY ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Lin Guo, Sooyeon Hwang, Boyang Li, Fan Yang, Maoyu Wang, Mengjie Chen, Xiaoxuan Yang, Stavros G. Karakalos, David A. Cullen, Zhenxing Feng, Guofeng Wang, Gang Wu, Hui Xu
Summary: A sulfur-doped Mn-N-C catalyst was synthesized through an effective adsorption-pyrolysis process, exhibiting favorable oxygen reduction reaction (ORR) activity in acidic media. The catalyst showed enhanced performance and stability in comparison to the S-free catalyst, with insights provided into catalyst degradation associated with Mn oxidation and agglomeration. The promoted ORR activity was mainly attributed to the spatial effect from the repulsive interaction between the ORR intermediates and adjacent S dopants.
Article
Chemistry, Physical
Xiaoxuan Yang, Sai Sun, Ling Meng, Ke Li, Shreya Mukherjee, Xinyu Chen, Jiaqi Lv, Song Liang, Hong-Ying Zang, Li-Kai Yan, Gang Wu
Summary: This research successfully achieves NRR using a molecular iron catalyst FeTPPCl, demonstrating the highest NH3 yield and FE in neutral electrolytes, and confirming that NH3 originates from direct reduction of N-2 while revealing the Fe-Cl bond breakage as a prerequisite for NRR initiation. Density functional theory calculations reveal the active species as the Fe porphyrin complex [Fe(TPP)](2), with the rate-determining step being the first hydrogenation reaction.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Electrochemistry
Mengjie Chen, David A. Cullen, Stavros Karakalos, Xiner Lu, Jiang Cui, A. Jeremy Kropf, Hemma Mistry, Kai He, Deborah J. Myers, Gang Wu
Summary: Atomically-dispersed iron catalyst with high oxygen reduction reaction activity and stability was developed using a self-assembly method in aqueous solution. By controlling synthesis chemistry, the correlation between structure and property was systematically investigated. The most critical material property, iron content, can impact catalytic activity and stability in the catalyst.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Yikai Zhang, Xinyue Wang, Sixing Zheng, Bin Yang, Zhongjian Li, Jianguo Lu, Qinghua Zhang, Nadia Mohd Adli, Lecheng Lei, Gang Wu, Yang Hou
Summary: Developing highly efficient carbon aerogels with transition metal-nitrogen sites is critical for CO2 electroreduction. An optimal CA/N-Ni aerogel shows exceptional CO2RR activity, achieving a CO FE of 98% at -0.8 V and industrial current density of 300 mA cm(-2). Analysis suggests the rate-determining step in CO2RR is the formation of *COOH intermediate, with CA/N-Ni outperforming other M-N/carbon catalysts.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Zhongjian Li, Qi Zeng, Zipeng Ye, Wanzhen Zheng, Xiahan Sang, Chung-Li Dong, Bin Yang, Sameer Pardiwala, Jianguo Lu, Lecheng Lei, Gang Wu, Yang Hou
Summary: The CO2ER catalyst Fe SA-NC, prepared through a unique Fe-Nx molecular-confined pyrolysis strategy, exhibited superior performance in terms of low overpotential, small Tafel slope, and high Faradaic efficiency. Experimental results and theoretical calculations both demonstrated the crucial role of Fe-N-4 sites in enhancing reaction kinetics.
Article
Chemistry, Multidisciplinary
Yan Kong, Yan Li, Xiahan Sang, Bin Yang, Zhongjian Li, Sixing Zheng, Qinghua Zhang, Siyu Yao, Xiaoxuan Yang, Lecheng Lei, Shaodong Zhou, Gang Wu, Yang Hou
Summary: This study reports a novel NRR electrocatalyst with a single Zn(I) site supported on hollow porous N-doped carbon nanofibers, exhibiting outstanding NRR activity in alkaline media for high NH3 yield rate. The atomically dispersed Zn(I) sites are likely the active sites, and the nearby graphitic N site facilitates the NRR process. In-situ measurements and theoretical calculations reveal that the formation of initial *NNH intermediate is the rate-limiting step, and the graphitic N atoms adjacent to Zn-N-4 moieties lower the energy barrier to accelerate hydrogenation kinetics during NRR.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Xing Li, Yanghua He, Shaobo Cheng, Boyang Li, Yachao Zeng, Zhenhua Xie, Qingping Meng, Lu Ma, Kim Kisslinger, Xiao Tong, Sooyeon Hwang, Siyu Yao, Chenzhao Li, Zhi Qiao, Chongxin Shan, Yimei Zhu, Jian Xie, Guofeng Wang, Gang Wu, Dong Su
Summary: The thermally driven structure evolution of Pt-Co binary catalyst systems was investigated, revealing the crucial roles of pre-doping CoN4 sites in carbon supports and the initial Pt NP sizes in forming either Pt3Co intermetallics or single Pt/Co metal sites.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Manman Qi, Yachao Zeng, Ming Hou, Yong Gou, Wei Song, Haiping Chen, Gang Wu, Zhenghao Jia, Yanyan Gao, Hongjie Zhang, Zhigang Shao
Summary: A nanotrough-like catalyst layer (NTCL) with low Pt loading and enhanced durability was developed and applied as the cathode for proton-exchange membrane fuel cells, achieving outstanding performance and durability. This work highlights a new approach for preparing and understanding nanostructured Pt electrodes for PEMFCs.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Multidisciplinary
Yi Li, Hemanth Somarajan Pillai, Teng Wang, Sooyeon Hwang, Yun Zhao, Zhi Qiao, Qingmin Mu, Stavros Karakalos, Mengjie Chen, Juan Yang, Dong Su, Hongliang Xin, Yushan Yan, Gang Wu
Summary: Low-temperature direct ammonia fuel cells (DAFCs) are promising with PtIrZn/CeO2-ZIF-8 as a catalyst for efficient ammonia oxidation reaction, improving the performance of the fuel cells.
ENERGY & ENVIRONMENTAL SCIENCE
(2021)
Review
Chemistry, Multidisciplinary
Linfeng Xie, Jiashun Liang, Cameron Priest, Tanyuan Wang, Dong Ding, Gang Wu, Qing Li
Summary: This review article summarizes recent advances, challenges, and opportunities in developing bimetallic catalysts for electrochemical CO2 reduction reactions. It focuses on engineering the atomic arrangement of bimetallic nanocatalysts to improve catalytic performance and discusses the correlations between structures and catalytic properties. The article also provides a perspective on future research directions, emphasizing current challenges and opportunities.
CHEMICAL COMMUNICATIONS
(2021)
