Article
Chemistry, Physical
Yongding Tian, Wenchao Gao, Yanming Liu, Kwesi Sagoe-Crentsil, Jian Zhang, Wenhui Duan
Summary: The wave propagation of elliptic graphene sheets for energy harvesting was studied using molecular dynamic simulation. Results showed that energy concentrates at focal points of the elliptic graphene under impulse loadings. Compared to rectangular graphene, elliptic graphene can harvest more energy at the lower and upper focal points under different impulse loadings. Overall, elliptic graphene sheets demonstrate superior energy harvesting efficiency compared to rectangular graphene sheets.
Article
Chemistry, Multidisciplinary
Arman Ghasemi, Yangchao Liao, Zhaofan Li, Wenjie Xia, Wei Gao
Summary: This study investigates the crystallization and melting behavior of polar and nonpolar polymer chains on monolayers of graphene and graphene oxide using all-atomistic molecular dynamics simulations. The results show that the crystallization behavior of polyvinyl alcohol (PVA) and polyethylene (PE) chains are significantly different, and the presence of oxidation groups on the graphene oxide substrate affects the crystallinity of both PVA and PE chains. Additionally, the melting behavior of 2D crystallized polymer chains depends on their polarity and molecular weight.
Article
Energy & Fuels
Rui Liu, Shi Gao, Qin Peng, Wanfen Pu, Peng Shi, Yinlang He, Tao Zhang, Daijun Du, James J. Sheng
Summary: The study investigates a new amphiphilic graphene oxide derivative, GOA, for chemical enhanced oil recovery. Experimental characterizations and molecular dynamics simulations demonstrate that GOA exhibits good dispersibility and stability in brine, lowering interfacial energy at the oil-water interface and potentially enhancing oil recovery.
Article
Chemistry, Physical
Junlin Lin, Xupei Yao, Felipe Basquiroto de Souza, Kwesi Sagoe-Crentsil, Wenhui Duan
Summary: The study identified key mechanisms governing the dispersion of nanohybrids in aqueous solutions, showing that GOS has excellent dispersion stability and the nanosilica decoration can alter the aggregation morphology of the nanohybrid.
Article
Chemistry, Physical
Guojun Lin, Jose Manuel Perez-Aguilar, Zonglin Gu
Summary: Electrosorption is an alternative strategy for seawater desalination, which separates ions from seawater to obtain freshwater. In this study, a graphene oxide/graphene nitride membrane is used to investigate the role of electrosorption in desalination. The results show that electrosorption can enhance the adsorption of ions and improve salt rejection capacity, without significantly affecting water permeability. Optimal parameters for the desalination process are proposed. This study provides insights into the molecular mechanism of electrosorption and its potential in future desalination applications.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Mechanical
Seunghwa Yang, Hyunseong Shin, Maenghyo Cho
Summary: This study presents positive contributions of oxygen functional groups in single-layer graphene oxide to the mechanical and interfacial properties of polyethylene/graphene nanocomposites, with the potential for improving the longitudinal shear modulus while degrading the longitudinal Young's and in-plane shear moduli. The interphase zone and interfacial stiffening effect are confirmed to contribute to the elasticity of nanocomposites, and a novel evolution of out-of-plane normal stress and longitudinal shear stress in single-layer GO is demonstrated through atomic virial stress interaction with the surrounding PE matrix.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2021)
Article
Chemistry, Physical
Yangchao Liao, Zhaofan Li, Fatima, Wenjie Xia
Summary: This study investigates the structural behaviors of crumpled graphene, revealing that larger graphene sheets tend to be more self-adhering and self-folding, forming highly crumpled structures with better packing efficiency. The size-dependence of various structural properties of crumpled graphene sheets can be quantitatively described by power-law scaling relationships. The overall crumpling behaviors of graphene sheets can be characterized by three different regimes associated with edge-bending, self-adhesion, and further compression mechanisms.
Article
Engineering, Chemical
Xuefang Hu, Amir Hossein Derakhshanfard, Ndrajit Patra, Imran Khalid, Abduladheem Turki Jalil, Maria Jade Catalan Opulencia, Reza Balali Dehkordi, Davood Toghraie, Maboud Hekmatifar, Roozbeh Sabetvand
Summary: This study utilizes molecular dynamics simulation to analyze the behavior of water/Fe3O4 nanofluid in Cu and Pt wall type microchannels. The results indicate that the atomic stability of the system increases by changing the MC type.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2022)
Article
Biochemistry & Molecular Biology
Jiao Shi, Weihua Yu, Chunwei Hu, Haiyan Duan, Jiaxing Ji, Yuanyuan Kang, Kun Cai
Summary: In this study, the fracture properties and crack propagation path of pre-cracked graphene during tearing process were evaluated using molecular dynamics simulation. The results showed that loading speed, temperature, and loading direction significantly affected the crack propagation path. Tearing graphene can be achieved by changing the loading direction and conducting out-of-plane tearing.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Ning Wei, Zhen Li, Zhi-Hui Li, Chao Zhang, Chunlei Wang, Junhua Zhao, Kun Cai
Summary: The study presents a sensor based on knitted graphene sheet for fast and accurate localization of heat or force points with nanoscale precision under thermal or mechanical loadings. Results show that the sensor can efficiently locate and evaluate the positions and sizes of heat/force sources with high accuracy.
Article
Chemistry, Physical
Yuan Gao, Weiqiang Chen, Yanming Liu, Jiangyu Wu, Hongwen Jing
Summary: The study reveals the potential of graphene kirigami (GK) as an ultra-permeable membrane for water desalination. The GK membrane demonstrates superior performance in water permeance, surpassing 103 L/m2/h/bar with complete salt rejection. The unique geometry of the kirigami structure reduces energy barrier and guides water molecules for more efficient filtration. Compared to nanoporous graphene and conventional reverse osmosis membranes, the theoretical efficiency of water permeance using GK membrane is significantly higher. Moreover, GK membranes can be mechanically deformed for practical applications.
Article
Chemistry, Physical
Yangjun Qin, Jin Zhao, Zhao Liu, Chao Wang, Hang Zhang
Summary: The influence of surface roughness inside the nanochannel on nanofluid flowing properties was studied using molecular dynamics simulation. The study found that increasing roughness height increases the temperature and velocity of the nanofluid. Surface roughness also reduces the range of density fluctuations near the walls in the nanochannel. Triangular roughness has the greatest effect on the flow properties of the nanofluid.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Haoqiang Guan, Qiaoming Su, Ruijin Wang, Lizhong Huang, Chun Shao, Zefei Zhu
Summary: It is found that adding nanoparticles to a base fluid can enhance the thermal conductivity of nanofluids, but the mechanism is unclear for hybrid nanofluids with nanoparticles composed of multiple materials. This study explores the microscopic mechanism behind the enhancement in thermal conductivity of hybrid nanofluids. Molecular dynamics simulations were used to estimate the thermal conductivity and diffusion coefficient of Cu-Ag/Ar hybrid nanofluid. The results show that Cu-Ag 50%/Ar hybrid nanofluid has the highest improvement in thermal conductivity compared to liquid Ar.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Simon A. N. Alberti, Jurek Schneider, Florian Mueller-Plathe
Summary: In this study, the mobility behavior of polymer chains in polymer nanocomposites under confinement was investigated using computational simulations. It was found that the confinement of nanotubes significantly affected the diffusion, with increased diffusion observed in the direction parallel to the nanotubes. The polymer chains were observed to align parallel to the nanotubes and experience compression in the orthogonal direction. Increasing the volume fraction of nanotubes further increased the diffusion parallel to the nanotubes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Ji Il Choi, Christopher Johnson, Nadezda Fomina, Armin Darvish, Christoph Lang, Young Shik Shin, Han Seul Kim, Seung Soon Jang
Summary: We investigate the transport of electrons in a ferrocene aqueous solution nanoconfined between two Pt electro-des using density functional theory and a nonequilibrium Green function method. The system consists of three characteristic phases: metal electrodes, the electrode-solution interface, and the nanoconfined solution phase. Our findings reveal that the molecular configuration of water molecules at the Pt surface is adjusted due to the Pt-water interaction, and the charges at the Pt surface are redistributed. Furthermore, we discovered that the ferrocene molecule enhances electron transport through nanoconfined solutions, providing potential applications in nanoscale systems for electrochemical sensors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jong Chel Park, Jae-Chan Kim, Sangbaek Park, Dong-Wan Kim
APPLIED SURFACE SCIENCE
(2020)
Article
Engineering, Environmental
Yeong A. Lee, Joel Lim, Younghyun Cho, Hyub Lee, Sangbaek Park, Go-Woon Lee, Chung-Yul Yoo, Sang Hyun Park, Vadakke Matham Murukeshan, Seungchul Kim, Young-jin Kim, Hana Yoon
CHEMICAL ENGINEERING JOURNAL
(2020)
Article
Engineering, Environmental
Dongjoo Park, Sangbaek Park, Dong-Wan Kim
Summary: The study introduces a lightweight and ultrathin interlayer for lithium-sulfur batteries based on electrospun-cellulose, providing high conductivity and surface area to overcome traditional trade-offs. This innovative approach offers a high specific capacity and areal capacity, showcasing potential for commercialization of high-energy LSBs.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Energy & Fuels
Cam-Anh Thieu, Sangbaek Park, Hyoungchul Kim, Ho-Il Ji, Jong-Ho Lee, Kyung Joong Yoon, Sungeun Yang, Ji-Won Son
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2020)
Article
Chemistry, Physical
Seunghwan Lee, Hyoungchul Kim, Jong-Ho Lee, Byung-Kook Kim, Hyunjung Shin, Joosun Kim, Sangbaek Park
Summary: This study reveals that the crystal facets exposed on LiNi0.5Mn1.5O4 cathodes have a significant impact on the solid nano-interface behavior, with loosely packed {100} facets enhancing lithium ion diffusion and densely packed {111} facets improving cycle stability. Stable {111} facets are particularly effective in suppressing transition metal dissolution and diffusion, leading to a high retention rate of 99.6% after 100 cycles. Additionally, the presence of an amorphous cathode surface layer and twin boundaries inside the cathode are identified as crystallographic origins that hinder battery performance.
Article
Materials Science, Multidisciplinary
Jung Hoon Park, Jong-Ho Lee, Kyung Joong Yoon, Hyoungchul Kim, Ho-Il Ji, Sungeun Yang, Sangbaek Park, Seung Min Han, Ji-Won Son
Summary: By reducing the Ni content to 2 vol% and uniformly dispersing nano-sized Ni particles in a mixed ionic-electronic conducting matrix using a thin-film technique, remarkable stability and performance enhancement were achieved for the optimized nanostructured anodes. The study provides valuable insights for improving the durability, performance, and productivity of SOFCs.
Article
Chemistry, Physical
Jisu Shin, Sungeun Yang, Ho-Il Ji, Sangbaek Park, Hyoungchul Kim, Ji-Won Son, Jong-Ho Lee, Byung-Kook Kim, Jongsup Hong, Kyung Joong Yoon
Summary: The study demonstrates high-performance SOFCs with an LNO-based cathode fabricated by a low-temperature processing route that suppresses harmful chemical reactions. The addition of sintering additives enhances the bonding between the cathode and electrolyte at temperatures significantly lower than typical processing temperatures, simplifying the cell structure and manufacturing process. These results highlight the importance of carefully engineering processing parameters to fully exploit the superior intrinsic properties of the LNO-based cathode.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Ji-Su Kim, Wo Dum Jung, Sung Soo Shin, Sungeun Yang, Sangbaek Park, Jong-Ho Lee, Byung-Kook Kim, Jong-Heun Lee, Hyoungchul Kim
Summary: The atmospheric hydrolysis reaction in sulfide solid electrolytes disrupts their Li-ion conducting behavior. In this study, the deterioration of a well-known sulfide SE, Li7P3S11, was investigated, showing that the anionic structures of both air-exposed and delithiated sulfides were altered due to Li-ion loss. The hydrolysis of sulfide SEs with anionic polymerization was found to have a thermodynamically favorable final state energy.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Hyunseok Yoon, Dongjoo Park, Hee Jo Song, Sangbaek Park, Dong-Wan Kim
Summary: A new interlayer material for lithium-sulfur batteries, consisting of porous cobalt disulfide nanosheets vertically grown on activated cellulose-derived carbon nanofibers, has been reported. This material provides superior high-rate performance and stability due to its unique architecture.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Chemistry, Physical
Seunghwan Lee, Sehun Jung, Sungeun Yang, Jong-Ho Lee, Hyunjung Shin, Joosun Kim, Sangbaek Park
Summary: This study utilizes a bilayer thin-film as an interlayer in solid-state lithium batteries to address both chemical and mechanical interfacial issues, leading to improved capacity and cycle life. The research also identifies two degradation mechanisms and highlights the potential of this modified solid electrolyte for commercialization.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Applied
Donghee Gu, Hyoungchul Kim, Jong-Ho Lee, Sangbaek Park
Summary: This study systematically investigates the effect of the surface roughness of current collectors (CCs) on the lithium plating/stripping behavior in anode-free all-solid-state batteries (AFASSBs). The results show that moderately roughened CCs can significantly improve the Coulombic efficiency and cycle stability, while excessively roughened CCs deteriorate the performance. An ex situ interface analysis reveals that the roughened surface can suppress interfacial degradation. These findings provide guidelines for designing advanced current collectors in AFASSBs.
JOURNAL OF ENERGY CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Jiwoong Ham, Sangbaek Park, Nari Jeon
Summary: Composites of conductive polymers (CP) and metal oxides (MO) have been studied extensively in the past decade due to their unique electronic, electrochemical, catalytic, and mechanical properties. In this study, a novel method for synthesizing composite films of polyaniline (PANI) and indium oxide (InOx) with high electrical conductivities was proposed. The composite films consisted of two phases with graded concentration: InOx with oxygen vacancies and PANI with partially protonated molecular units. The PANI-InOx composite films exhibited enhanced electrochemical activity and efficient ion diffusion due to the open interfacial regions between the InOx and PANI phases.
Article
Energy & Fuels
Dongjoo Park, Sangbaek Park, Dong-Wan Kim
Summary: We developed a biodegradable separator made from natural cellulose with a fibrous and porous structure rich in polar functional groups. These functional groups enhance electrolyte wettability, polysulfide adsorption, and lithium affinity, thus improving the performance of Li-S batteries.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2023)
Article
Engineering, Environmental
Hoyeol Jeon, Deok-Hwang Kwon, Hyoungchul Kim, Jong-Ho Lee, Yongseok Jun, Ji-Won Son, Sangbaek Park
Summary: The shape and exposed crystal facet of cathode particles have important effects on the electrochemical performance of all-solid-state batteries, with specific shapes of cathode particles potentially enhancing the rate capability of the battery.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Hoje Chun, Eunjik Lee, Kyungju Nam, Ji-Hoon Jang, Woomin Kyoung, Seung Hyo Noh, Byungchan Han
Summary: This research explores materials beyond the scope of pure quantum mechanical calculations using a machine-learning approach and successfully synthesizes a high-performance PtFeCu nanocatalyst. Both computational and experimental results consistently show that PtFeCu is highly active due to the beneficial modulation of surface strain and segregation caused by the atomic distribution of Cu.