Article
Chemistry, Physical
Yuqi Zhou, Yuhua Huang, Jinming Li, Weishan Lv, Fulong Zhu
Summary: Scientists have found through simulation studies that the presence of chemical adsorbates on the surface of SiC during diamond polishing reduces material removal, while H2O2 solution can effectively reduce adhesive bonds and structural damage, improving the polishing process.
APPLIED SURFACE SCIENCE
(2024)
Article
Multidisciplinary Sciences
M. Rajabali, H. Asgharyan, V. Fadaei Naeini, A. Boudaghi, B. Zabihi, M. Foroutan, S. Mohajerzadeh
Summary: This study successfully fabricated low-concentration phosphorene-based sensors using a novel fabrication process that eliminates the need for exfoliation, thereby significantly shortening the device manufacturing time. The phosphorene sheets were extensively analyzed using various characterization techniques, and the sensitivity to low-concentration solutions was studied, yielding promising experimental results.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Yuyang Wang, Changwen Xu, Zijie Li, Amir Barati Farimani
Summary: Recent advances in equivariant graph neural networks have made it possible to develop fast surrogate models for expensive quantum mechanics approaches in molecular potential predictions. However, building accurate and transferable potential models using these networks is still challenging due to limited data and computational costs. In this study, denoise pretraining on nonequilibrium molecular conformations is proposed to enhance the accuracy and transferability of graph neural network potential predictions. Rigorous experiments show that pretraining significantly improves the performance of neural potentials, regardless of the specific model used. Moreover, the pretrained models demonstrate remarkable transferability, even on diverse molecular systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Giorgio Conter, Kailu Xiao, Xianqian Wu, William A. Goddard III, Alessandro Fortunelli
Summary: In this study, the mechanical response of super-low density amorphous carbonaceous materials was investigated computationally. It was found that these materials exhibit extremely low shear yield stress, and the analysis of atomistic relaxation mechanisms revealed a collective and cooperative plastic relaxation mode in the form of shear bands within the clumps. These findings provide insights into the plastic deformation modes of carbon aerogels and lay the foundation for developing a predictive multi-scale modeling of their mechanical properties.
Article
Chemistry, Physical
Nabankur Dasgupta, Chen Chen, Adri C. T. van Duin
Summary: A new ReaxFF force field has been developed to simulate the solvation and reactivity of metal carbonate systems in water. Molecular dynamics simulations were used to validate the force field and analyze the structure and dynamics of carbonate ions. The results are important for understanding the formation and dissolution of metal carbonates in solution.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Dooman Akbarian, Karthik Ganeshan, W. H. Hunter Woodward, Jonathan Moore, Adri C. T. van Duin
Summary: This study found that increasing the density of PE can increase TDDB, while adding by-products with positive electron affinity such as acetophenone can reduce TDDB, and electrons tend to migrate through voids in PE during electrical breakdown. Additionally, the presence of acetophenone radical anion can significantly reduce energy barriers and reaction energy in secondary chemical reactions compared to neutral acetophenone.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Rui Shi, Lei Kang, Xiaojuan Bai, Yong Chen
Summary: The introduction of P-H covalent bonds on the surface of phosphorene through a hydrogenation approach inhibits oxidation without compromising photocatalytic performance, showcasing potential for enhanced applications in the field of photocatalysis.
SCIENCE CHINA-MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Luca Brugnoli, Katsuaki Miyatani, Masatoshi Akaji, Shingo Urata, Alfonso Pedone
Summary: Reactive molecular dynamics simulations were used to investigate the chemical mechanical polishing (CMP) process of silica glass surfaces with ceria (111) and (100) surfaces commonly found in ceria nanoparticles. Different glass surface models were created to study their morphology and chemistry after interaction with acidic, neutral, and basic water solutions and ceria surfaces. It was found that the degree of hydroxylation of the silica slab affected its reactivity, and the (111) ceria surface showed higher reactivity at neutral pH. The atomic-scale mechanisms of silica removal at the two ceria surfaces were described.
Article
Energy & Fuels
Qi Zhang, Longzhen Guo, Xichuan Cai, Shiquan Shan, Kun Li, Jingwei Zhao, Zhijun Zhou
Summary: The study used the ReaxFF-MD method to explore the impact of NH3 and CH4 mixed combustion, finding that ammonia combustion and methane combustion are not competitive reactions. Adding methane affects the consumption rate of ammonia and the intensity of the reaction, as well as the quantitative changes before and after the reaction under different O2 concentrations are concretely reflected.
Article
Electrochemistry
Prashik S. Gaikwad, Gorakh Pawar, Yun Kyung Shin, Md. Jamil Hossain, Adri van Duin
Summary: In this study, oxygen vacancies and electron migration in solid oxide materials were investigated using simulation methods. The results showed that oxygen vacancies migrated towards the surface, leading to an increase in surface concentration. Yttrium was found to restrict electron mobility while zirconium accelerated electron migration. These findings are significant for enhancing the electrochemical performance of solid-state electrolytes in renewable energy applications.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Masumeh Foroutan, Borhan Mostafavi Bavani, Ahmad Boudaghi
Summary: This study investigates the wetting behavior of black phosphorene surface using reactive molecular dynamics simulations. The results show that oxidation of the black phosphorene surface can turn it into a superhydrophilic surface, and placing water droplets on the oxidized surface can create various wetting phenomena.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Sonia Cambiaso, Fabio Rasera, Giulia Rossi, Davide Bochicchio
Summary: This paper develops a transferable coarse-grained (CG) model of PDMS, compatible with the Martini 3 force field, and validates its reliability through reproducing experimental results. It provides a foundation for simulating the interaction between PDMS and other molecules within the Martini framework.
Article
Chemistry, Physical
Abhilash Sahoo, Pei-Yin Lee, Silvina Matysiak
Summary: The application of classical MD simulations at atomic resolution to biomolecular processes is limited by computational complexity. This study presents a transferable CG force field with an explicit representation of the environment for accurate protein simulations. The force field consists of pseudoatoms that can be joined together to create different biomolecular systems. Validations with well-studied aqueous protein systems show the effectiveness of the CG model.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Qingzhao Chu, Xiaoya Chang, Kang Ma, Xiaolong Fu, Dongping Chen
Summary: A neural network potential (NNP) is used to investigate the complex reaction dynamics of 1,3,5-trinitro-1,3,5-triazine (RDX) thermal decomposition. The NNP accurately describes the physical and chemical properties of RDX crystals, and reveals the reaction mechanism of RDX decomposition.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Kyle P. Kelley, Anna N. Morozovska, Eugene A. Eliseev, Vinit Sharma, Dundar E. Yilmaz, Adri C. T. van Duin, Panchapakesan Ganesh, Albina Borisevich, Stephen Jesse, Peter Maksymovych, Nina Balke, Sergei Kalinin, Rama K. Vasudevan
Summary: This study reports the first observation of enhanced electromechanical response in BaTiO3 thin films through dynamic local oxygen vacancy control. It demonstrates that piezoelectricity can persist past the bulk Curie temperature and that an internal electric field further enhances the intrinsic electrostriction. The findings highlight the pivotal role that dynamics of vacancies in complex oxides play in determining functional properties and suggest a new route towards achieving enhanced ferroic response in ferroelectrics and other ferroic materials with higher functional temperature windows.
ADVANCED MATERIALS
(2022)
Article
Green & Sustainable Science & Technology
Peng Li, Bo Niu, Helin Pan, Yayun Zhang, Donghui Long
Summary: The bio-oil produced from the catalytic pyrolysis of waste cooking oil has potential to replace fossil fuels, but its low yield and high oxygen content reduce its value. To overcome this, a Ni/AC catalyst was used to convert the waste cooking oil into high-quality hydrocarbon-rich pyrolysis oil. The catalyst showed high deoxygenation activity, resulting in a bio-oil with 99% hydrocarbon content and high selectivity for aromatic hydrocarbons. The hydrogen produced by the catalyst facilitated deoxygenation and hydrocarbon production. This study provides valuable insight into a low-cost and efficient method for utilizing waste cooking oil.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Materials Science, Multidisciplinary
Ziyi Shui, Huiying Tian, Sile Yu, Hang Xiao, Wei Zhao, Xi Chen
Summary: This study demonstrates the creation of Mn-based perovskite nanoparticles with excellent bifunctional oxygen electrocatalysis through precise control of their electronic structures. The results show promising potential for rechargeable Zn-air batteries.
SCIENCE CHINA-MATERIALS
(2023)
Article
Engineering, Chemical
Donghui Hong, Qingfu Huang, Xiaxi Xu, Bingbin Chen, Bo Niu, Yayun Zhang, Donghui Long
Summary: A method is proposed for precise reconstruction and heat transfer performance prediction of porous materials using experimentally guided image segmentation and deep learning-based reconstruction.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Zhen Qian, Hongxiang Cai, Peng Wang, Liang Li, Xiaoyi Zhou, Yu Cao, Yayun Zhang, Bo Niu, Donghui Long
Summary: A trade-off design of porous structure was developed for mid density nanoporous phenolic composites (NPC), which showed high-strength, insulation, and anti-ablation abilities. The thermal conductivity of NPC was effectively limited within 0.079-0.115 W/(m center dot K), with a mid-density of 0.89-1.04 g/cm3. Furthermore, NPC exhibited excellent insulation and ablation resistance under oxy-acetylene heat flux.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Ziyi Shui, Huiying Tian, Muhammad Ali Raza, Liangliang Zhu, Wei Zhao, Xi Chen
Summary: Rechargeable Zn-air batteries are considered promising energy storage devices due to their high energy and power density, safety, and cost-effectiveness. However, the sluggish kinetics of the oxygen reaction during discharge and charge processes have hindered their practical application. In this study, LSFMO nanoparticles synthesized with a modified coprecipitation method exhibited high intrinsic activities. Furthermore, the synergic covalent coupling between N/S dual-doped reduced graphene and LSFMO significantly improved the oxygen reduction and evolution reaction capabilities of the LSFMO@NS-RGO hybrid material. The excellent results demonstrated that LSFMO@NS-RGO represents a new class of promising bifunctional catalysts for rechargeable Zn-air batteries.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Guixiang Li, Junjie Wang, Bo Niu, Yue Xing, Xiubing Liang, Yayun Zhang, Donghui Long
Summary: Reactive molecular dynamics simulations were used to systematically evaluate the erosion collision and mechanical degradation of polyether ether ketone (PEEK) resin under hypervelocity atomic oxygen (AO) impact. The results revealed that AO can either scatter or adsorb onto PEEK, leading to the evolution of degraded species. High-energy AO collision transfers kinetic energy to PEEK's thermal energy, resulting in mass loss and surface penetration mechanisms. Vertically impacted AO causes less erosion on the PEEK matrix. Additionally, PEEK chains modified with phenyl side groups showed improved AO resistance and mechanical properties.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Chenghua Wang, Huiyu Huang, Xueyan Sun, Xiaobin Deng, Yuan Lei, Wenbing Hao, Yilun Liu, Xi Chen, Wei Zhao
Summary: In this work, a new electrolyte design using a polydentate ligand to stabilize the zinc ion and triethanolamine (TEA) as an anionic surfactant is proposed, which greatly suppresses the passivation film formation and improves the efficiency of the zinc anode. The experimental results show that the specific capacity of the battery with the effect of TEA is significantly improved compared to the traditional electrolyte, and the zinc anode self-corrosion is mitigated. The density functional theory calculations confirm the existence and structure of the new complex in electrolytes.
Article
Green & Sustainable Science & Technology
H. Tian, L. Zhu, J. Ni, T. Wei, P. Wang, H. Xiao, X. Chen
Summary: Growing evidence suggests that even a low CO2 concentration of 1000 ppm can pose direct health risks to humans, which is often exceeded in many indoor environments. To address this issue, we developed a CO2 purification module using a moisture swing sorbent and integrated it with existing air conditioning units. The sorbent can spontaneously bind and release CO2 from the air, depending on the moisture level, making it an ideal solution for indoor carbon capture. Tests in simulated indoor environments and an actual office demonstrated the effectiveness of the purification module in maintaining healthy CO2 levels. This decentralized carbon capture facility has the potential to contribute to negative emissions and mitigate the global warming and climate change crisis.
MATERIALS TODAY SUSTAINABILITY
(2023)
Article
Engineering, Chemical
Zhiqiang Zhao, Zhuo Zhang, Bo Niu, Yayun Zhang, Donghui Long
Summary: A continuous and hierarchical lithium-ion transport network was constructed by growing a copper-based metal-organic framework (Cu-MOF-74) on a three-dimensional nonwoven fabric. The electrolyte exhibited a high ionic conductivity, lithium-ion transference number, and electrochemical window, demonstrating potential for enhancing PEO-based solid-state polymer electrolytes.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Huiying Tian, Ziyi Shui, Liangliang Zhu, Xi Chen
Summary: Fe/Ni-N-C materials were successfully constructed and evaluated in a typical H cell, showing a highest CO Faradaic efficiency of 92.9% and a largest turnover frequency of 10.77 x 103 h-1 at - 0.677 V vs. RHE. When transferred to a larger-scale continuous flow cell, Fe/Ni-N-C exhibited higher current density and FECO with robust durability, preserving over 89% of FECO after 40 hours of electrolysis. The synergetic effects of binary metals effectively enhanced the charge transfer rate and provided favorable kinetics. Furthermore, an aqueous Zn-CO2 battery assembled with Fe/Ni-N-C as the cathode demonstrated excellent charge-discharge cycle stability, serving as the electricity supply for ECR.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Nanoscience & Nanotechnology
Tao Zhang, Yanan Huang, Bo Niu, Yayun Zhang, Donghui Long
Summary: A new dual-competitive parallel-reaction kinetics model is proposed in this paper to describe the thermogravimetric lines of material pyrolysis processes. The model combines peak analysis, dual-competitive reaction form, and parallel reaction mechanism to accurately describe the pyrolysis of synthetic polymers and natural biomass. The model shows good agreement with experimental data and has low computational cost.
Review
Engineering, Environmental
Yukun Pan, Jiazhen Cao, Mingyang Xing, Yayun Zhang
Summary: Persulfate based advanced oxidation processes (PS-AOPs) are widely used for efficient degradation of organic compounds in wastewater treatment. Peroxymonosulfate (PMS), with its unique structure and chemical properties, can be efficiently activated by Co-based catalysts to produce highly reactive species. However, the intrinsic reaction mechanism of PMS activation is still unclear, posing a challenge to further development in this field.
ACS ES&T ENGINEERING
(2023)
Article
Chemistry, Physical
Feng Hu, Huan Chen, Zhengliang Zhang, Bo Niu, Yayun Zhang, Donghui Long
Summary: A new concept of graphene-like carbons is proposed by using a melt-foaming strategy to prepare porous carbon nanosheets (PCNs) with abundant pore structure and organized sp(2)-C network. The curved nanosheets in PCNs are spatially isolated and lack interlayer stack, allowing unimpeded accessibility to functional groups, defects, and sp(2)-C network. Alkali-modified PCNs exhibit appealing catalytic oxidation of hydrogen sulfide with an unprecedented sulfur capacity up to 10.7 g H2S g(-1) catalyst, which is three times higher than that of graphene-based benchmark counterparts.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Review
Materials Science, Multidisciplinary
Zhiqiang Zhao, Huan Chen, Wanyu Zhang, Shan Yi, Hongli Chen, Zhe Su, Bo Niu, Yayun Zhang, Donghui Long
Summary: Carbon, as a significant functional material, has distinct properties and has been extensively studied for electrochemical energy storage and conversion systems. Defect engineering has been recognized as a vital research subject in defect chemistry, which enables significant improvements in the carbon matrix and enhances battery performance and electrocatalyst activity. This review summarizes recent advances in understanding, designing, and exploring defects in carbon materials for energy-related applications, providing reference and guidance for large-scale and industrial applications of defect-rich carbon functional materials.
MATERIALS ADVANCES
(2023)
Article
Chemistry, Physical
Jiayi Guo, Hang Xiao, Feng Wu
Summary: Molecular dynamics simulation was used to investigate the viscosity of rocket kerosene with nanofluid. The results show that the introduction of graphene nanoparticles significantly increases the viscosity of rocket kerosene. Increasing the volume fraction of graphene and decreasing the particle size further enhances the viscosity.
JOURNAL OF MOLECULAR LIQUIDS
(2023)