Article
Chemistry, Multidisciplinary
Voichita Mihali, Andrei Honciuc
Summary: The study demonstrates the generation of tunable pore size freestanding membranes using amphiphilic Janus nanoparticles. By synthesizing specific Janus nanoparticles and processing them under certain conditions, the structural organization and preparation process of membranes can be achieved.
ADVANCED MATERIALS INTERFACES
(2022)
Review
Engineering, Biomedical
Eduardo Anaya-Plaza, Ahmed Shaukat, Inka Lehtonen, Mauri A. Kostiainen
Summary: The strategy of combining biomolecules and synthetic components to develop biohybrids is becoming increasingly popular for preparing highly customized and biocompatible functional materials, allowing the excellent properties of carbon nanotubes (CNTs) to be applied to biomedical applications. The resulting well-defined composites of CNTs conjugated with relevant biomolecules enable the exploitation of nanoscale properties at the micro- and macroscale, with potential applications in tissue engineering, sensors, and wearable electronics. This review presents the underlying chemistry behind the CNT-based biohybrid materials and discusses the future directions of the field.
ADVANCED HEALTHCARE MATERIALS
(2021)
Article
Multidisciplinary Sciences
Meneka Banik, Shaili Sett, Chirodeep Bakli, Arup Kumar Raychaudhuri, Suman Chakraborty, Rabibrata Mukherjee
Summary: Experimental and simulation studies have revealed the influence of substrate wettability on the orientation of Janus particles during self-assembly. The particles show specific orientation on hydrophilic and hydrophobic substrates, while exhibiting random arrangement on neutral substrates.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Multidisciplinary
Hossein Eslami, Florian Mueller-Plathe
Summary: The self-assembly of triblock Janus particles and the relative stability of different lattices were simulated. The nucleation process consists of two steps: the formation of a compact and disordered liquid cluster, followed by the reorientation of particles to form crystalline nuclei. The nucleation barriers for pyrochlore and perovskite were similar to previously studied 2D kagome lattices, while the barrier for diamond was larger.
Article
Chemistry, Physical
Zhong Zeng, Ziyun Li, Qili Li, Guangjie Song, Meng Huo
Summary: Polymerization-induced self-assembly (PISA) has been employed as a general strategy to fabricate biomimetic hydrogels and organogels with tailored nanostructures and excellent mechanical properties. The hydrogels with nanostructured spherical domains exhibit remarkable strength, toughness, stretchability, and recoverability, which are attributed to the unique network architecture. The successful fabrication of various nanostructured gels confirms the general feasibility of the PISA strategy and inspires the design of functional nanostructured gels.
Article
Engineering, Environmental
Seokmin Lee, Younji Ko, Woojae Chang, Cheong Hoon Kwon, Younghoon Kim, Bongjun Yeom, Jinhan Cho
Summary: This study presents a high-performance textile-based energy storage electrode, which effectively incorporates conductive and electrochemically active components into insulating textiles. The electrode exhibits mechanical flexibility, large surface area, low resistance, uniform fibril structure, and high capacitance and operational stability.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Yujing Zheng, Yue Lian, Hongliang Bao, Haixian Guo, Yongfeng Hu, Jing Zhao, Huaihao Zhang
Summary: Biological self-assembly is utilized in this study to combine biomass membrane with carbon membrane, forming a Janus membrane (FAS-MC@M) with low energy consumption and high efficiency. The biomass-derived carbon membrane has superior photothermal conversion efficiency and enhanced salt resistance. The biomass layer ensures rapid water transfer to the Janus interface and inhibits salt crystals formation. Furthermore, it provides thermal insulation properties and protection against oil pollution, resulting in desirable evaporation desalination potential.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Margaret S. Lee, Alfredo Alexander-Katz, Robert J. Macfarlane
Summary: Polymer nanocomposites are created by combining nanoscale fillers with a polymer matrix to enhance matrix properties and introduce unique behaviors. By manipulating particle organization, better control over polymer-particle interactions is achieved, allowing for the formation of ordered arrays with emergent properties. Additional stability to these lattices can be provided by adding free polymer chains, enabling the generation of nanocomposites with complete control over particle organization.
Article
Polymer Science
Eman Ahmed, C. Tyler Womble, Jinwon Cho, Kristen Dancel-Manning, William J. Rice, Seung Soon Jang, Marcus Weck
Summary: Compartmetalized micelles are prepared through self-assembly of linear triblock terpolymers with control over block sequence and distribution, offering a facile approach for target material synthesis. Various morphologies such as core-shell-corona, disk-like, raspberry-like and worm-like are observed using cryogenic transmission electron microscopy and dissipative particle dynamics simulations.
Correction
Chemistry, Physical
Nicolo Castro, Doru Constantin, Patrick Davidson, Benjamin Abecassis
Summary: This study investigates the self-assembly process of nanoparticles and demonstrates the plasmonic behavior of Janus nanoparticles.
Article
Chemistry, Multidisciplinary
Xuan Zhang, Zhan-Wei Li, Ying Wu, Xiaoguang Ge, Lichao Su, Hongjuan Feng, Zongsheng Wu, Huanghao Yang, Jibin Song
Summary: The development of organic-inorganic Janus nanocomposites enables precise control and ratiometric imaging of photoacoustic agents, showing great potential for real-time and accurate detection of diverse biological targets in living systems.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Polymer Science
Jordan T. Lovegrove, Ben A. Humphreys, Chin Ken Wong, Liliana de Campo, Anna Wang, Christopher J. Garvey, Martina H. Stenzel
Summary: This article investigates a synthetic pathway to produce biologically compatible, crosslinked, multicompartment worms (MCWs) in aqueous solution by incorporating thermoresponsive poly-N-isopropylacrylamide (PNIPAM) to direct assembly above the lower critical solution temperature (LCST). The self-assembly process and mechanism of MCWs starting from primary micelles were observed and controlled by adjusting the temperature.
Article
Biochemistry & Molecular Biology
Takumi Sato, Keiko Esashika, Eiji Yamamoto, Toshiharu Saiki, Noriyoshi Arai
Summary: This study investigated the application of polymer-tethered nanoparticles (PTNPs) in biomolecule sensing using coarse-grained molecular dynamics simulations. The results indicated that the length and density of the grafted polymer influenced the distance between PTNP surfaces, and the coverage ratio of the hydrophobic surface affected the sandwiching probability of the sensing target. However, at high phi values, the PTNPs aggregated into multiple particles, hindering their sensing attributes.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Kimberly Bowal, Jacob W. Martin, Markus Kraft
Summary: This study investigated the self-assembly and structure of nanoparticles containing curved polycyclic aromatic hydrocarbon molecules (cPAHs) through molecular modeling. Different sizes and ratios of cPAHs were found to affect the structure and arrangement of nanoparticles, with large cPAHs and small cPAHs displaying different stacking configurations.
Article
Mathematics, Interdisciplinary Applications
Gaurav Nath, Bahni Ray, Jayati Sarkar
Summary: In this study, the relevance of the lattice Boltzmann method (LBM) for soft matter research was discussed, and a simulation of self-assembly of Janus spheres was conducted. Thermal fluctuations and close contact corrections were considered, and preliminary results were presented and compared with existing literature. The study also highlighted the challenges faced by LBM in tackling such problems.
COMPUTATIONAL PARTICLE MECHANICS
(2022)
Article
Nanoscience & Nanotechnology
Ikki Yasuda, Yusei Kobayashi, Katsuhiro Endo, Yoshihiro Hayakawa, Kazuhiko Fujiwara, Kuniaki Yajima, Noriyoshi Arai, Kenji Yasuoka
Summary: Lubricants with desirable frictional properties are important in achieving energy-saving goals. In this study, NEMD simulations were used to investigate the molecular behavior of lubricants confined in mica walls under high shear velocities. An unsupervised machine learning approach was also used to analyze molecular movements contributing to shear thinning. The findings indicate that flow behavior is not easily observed when the shear velocity is much slower than thermal fluctuations.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Takahiro Yokoyama, Hideki Miwake, Masugu Hamaguchi, Ryoichi Nakatake, Noriyoshi Arai
Summary: Self-assembly of multi-component systems provides various functions that are impossible for single-component systems, attracting attention in fields such as biomedical, engineering, and materials science. However, molecular elucidation of such complex systems is challenging due to their large degrees of freedom. This study focuses on cleansing agents as multi-component systems and investigates the link between their mesoscale structures and macroscopic properties to unravel the molecular evidence of their functions. The results quantitatively demonstrate that the distribution of hydrophobic particles in both bulk and applied states is a key factor in explaining the performance of cleansing agents.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Yangyan Gao, Xin He, Keke Mao, Christopher K. Russell, Sam Toan, Aron Wang, TeYu Chien, Fangqin Cheng, Armistead G. Russell, Xiao Cheng Zeng, Maohong Fan
Summary: Commercial single-walled carbon nanotubes (CNTs) were activated with nitric acid and urea under ultrasonication and hydrothermal methods, respectively, to prepare N-doped CNTs with -COOH functional groups. The chemically modified CNTs catalyze both CO2 sorption and desorption, with significant increases in desorption rate compared to the sorbent without the catalyst.
Article
Chemistry, Multidisciplinary
Yuan Liu, Jian Jiang, Yangyang Pu, Joseph S. Francisco, Xiao Cheng Zeng
Summary: The study investigates the freezing transition of water confined in double-walled carbon nanotubes using large-scale molecular dynamics simulations. The results show that water can spontaneously form single-walled ice nanotubes with diameters up to 10 nm. Three different types of ice nanotubes are observed. Ab initio molecular dynamics simulations are also performed to examine the stability of the ice nanotubes.
Article
Chemistry, Multidisciplinary
Qun Ji, Yilei Wu, Xinying Gao, Tingbo Zhang, Yipeng Zhou, Yehui Zhang, Ming-Gang Ju, Jinlan Wang, Xiao Cheng Zeng
Summary: Tin organic-inorganic halide perovskites (tin OIHPs) have a desirable band gap and their power conversion efficiency (PCE) has reached 14%. It was previously believed that the organic cations in tin OIHPs had little impact on the optoelectronic properties. However, we found that defective organic cations with randomly dynamic characteristics do have a significant effect on the optoelectronic properties of tin OIHPs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Biwu Chu, Yuan Liu, Hao Li, Yongcheng Jia, Jun Liu, Qing Cao, Tianzeng Chen, Peng Zhang, Qingxin Ma, Xiao Cheng Zeng, Joseph S. Francisco, Hong He
Summary: Using a flow tube reactor, it was discovered that N2O5 can be released from the TiO2 surface during the photocatalytic oxidation of NO2, which provides a previously unreported source of N2O5. The release rate of N2O5 from TiO2 depends on various factors including the initial NO2 concentration, relative humidity, O-2/N-2 ratio, and irradiation intensity. Experimental and theoretical studies show that this release is due to the reaction of NO2 with surface hydroxyl groups and electron holes on TiO2, followed by its combination with another NO2 molecule to form N2O5.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Rui Zhang, Wenshan Liu, Feng-Ming Zhang, Zhao-Di Yang, Guiling Zhang, Xiao Cheng Zeng
Summary: COF-C4N was found to be an effective oxygen evolution reaction (OER) electrocatalyst with low overpotential, and it has ideal N-edge cavities suitable for anchoring transition metal (TM) sites, thereby achieving higher OER activity as single atom catalysts (SACs). Two descriptors for characterizing the OER activities were proposed based on density-functional theory calculations, and Co-COF-C4N and Ni-COF-C4N were theoretically suggested to be highly active and low-cost OER SACs for target synthesis.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Chemistry, Applied
Akihiro Yamaguchi, Satoshi Arai, Noriyoshi Arai
Summary: Binary and ternary blends of PLA, PBS, and TPS were prepared to produce biodegradable biomass plastics with good mechanical properties. The mechanical and structural properties of each blend were evaluated, and molecular dynamics simulations were conducted. PLA/PBS/TPS blends showed improved mechanical properties compared to PLA/TPS blends. Morphology observations indicated the formation of a core-shell structure in the PLA/PBS/TPS blends, with TPS as the core and PBS as the shell. MD simulations confirmed the tight adhesion between PBS and TPS in a stable structure. Overall, the blends were toughened by the core-shell structure.
CARBOHYDRATE POLYMERS
(2023)
Article
Polymer Science
Masugu Hamaguchi, Hideki Miwake, Ryoichi Nakatake, Noriyoshi Arai
Summary: In this study, an AI-based prediction system was developed to predict the cleansing capabilities of foam cleansers by considering the self-assembled structures and chemical properties of ingredients. The system achieved an accuracy of R2 = 0.770 by utilizing molecular descriptors and Hansen solubility index. The complex interactions between cosmetic ingredients were found to contribute to the nonlinear behavior of cleansing performance, but accurate chemical property descriptors and in silico formulations enabled the identification of potential ingredients.
Article
Chemistry, Physical
Zhongjun Li, Yahui Zheng, Guojun Li, Hanxi Wang, Weiduo Zhu, Haidi Wang, Zhao Chen, Yupeng Yuan, Xiao Cheng Zeng, Yucheng Wu
Summary: The Schottky barrier (SB) in the van der Waals contact between MoS2 and indium deviates from the Schottky-Mott limit (SML). The deviation is attributed to the combined effects of interface potential difference (Delta V) and Fermi-level shift (Delta EF). Coating a thin film of Au, Sc, or Ti on the back side of indium can mitigate the SB deviation and decrease Delta V and Delta EF. Notably, the Ti coating reduces the SB to 0.12 eV, smaller than the value in the Au coating case.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Noriyoshi Arai, Eiji Yamamoto, Takahiro Koishi, Yoshinori Hirano, Kenji Yasuoka, Toshikazu Ebisuzaki
Summary: We propose a water pump that transports water molecules through nanochannels by utilizing spatially asymmetric thermal fluctuations. The pump achieves unidirectional water flow without osmotic pressure by exploiting hysteresis in the cyclic transition between wetting and drying states. Our study demonstrates that various types of fluctuations, including white, Brownian, and pink noises, affect the water transport process. The proposed pump operates through fast switching of open and close states to inhibit channel wetting in the presence of white noise, while pink and Brownian noises generate high-pass filtered net flow.
NANOSCALE HORIZONS
(2023)
Article
Chemistry, Multidisciplinary
Ning Lu, Xin Hu, Jiaxin Jiang, Hongyan Guo, Gui Zhong Zuo, Zhiwen Zhuo, Xiaojun Wu, Xiao Cheng Zeng
Summary: In this study, the structural stability and electronic properties of point defects in α-antimonene were investigated through first-principles calculations. Compared to analogs like phosphorene, graphene, and silicene, most defects in α-antimonene can be easily generated. Among the nine types of point defects, the single vacancy SV-(5|9) is likely the most stable, with a concentration higher than that in phosphorene. Additionally, the vacancy exhibits low diffusion barriers in the zigzag/armchair direction.
Article
Nanoscience & Nanotechnology
Ikki Yasuda, Yusei Kobayashi, Katsuhiro Endo, Yoshihiro Hayakawa, Kazuhiko Fujiwara, Kuniaki Yajima, Noriyoshi Arai, Kenji Yasuoka
Summary: Lubricants with desirable frictional properties are crucial for achieving energy savings. This study investigates the behavior of confined lubricants under high shear rates and pressures using nonequilibrium molecular dynamics (NEMD) simulations. By analyzing the molecular movements, the researchers discovered the correlation between simple features and effective viscosity, providing insights into shear thinning. Additionally, deviations from the modified Stokes-Einstein relation were observed under large shear rates, highlighting the complexity of the system.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Jessica Mustali, Ikki Yasuda, Yoshinori Hirano, Kenji Yasuoka, Alfonso Gautieri, Noriyoshi Arai
Summary: This study demonstrates the potential of combining unsupervised deep learning with molecular dynamics simulations to gain insights into ligand-induced conformational differences in proteins. The findings highlight the importance of unsupervised deep learning in accelerating drug discovery.
Article
Chemistry, Physical
Yuuki Ishiwatari, Takahiro Yokoyama, Tomoya Kojima, Taisuke Banno, Noriyoshi Arai
Summary: In this study, machine learning was used to predict the self-assembly structures of amphiphilic molecules and analyze the physical factors affecting their morphologies.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2023)