Article
Thermodynamics
Zhongjin He, Fengyi Mi, Fulong Ning
Summary: Microsecond molecular simulations were conducted to investigate the impact of surface properties on CO2 hydrate formation in slit-nanopores of graphite and hydroxylated-silica surfaces. The results showed that different surface properties affect hydrate formation primarily by altering the aqueous CO2 concentration. Hydrophobic graphite surfaces adsorbed CO2 molecules strongly, reducing the aqueous CO2 concentration, while hydrophilic silica surfaces led to high aqueous CO2 concentration due to the adsorption of CO2 nanobubbles.
Article
Polymer Science
Valentina V. Sobornova, Konstantin V. Belov, Alexey A. Dyshin, Darya L. Gurina, Ilya A. Khodov, Michael G. Kiselev
Summary: The study of supercritical carbon dioxide sorption processes is important in the field of green chemistry and for the selection of conditions for new polymer material formation. This paper demonstrates the possibility of studying powder sorption processes using various methods based on the example of polymethylmethacrylate and supercritical carbon dioxide.
Article
Energy & Fuels
Dongze Li, Lei Chen, Gang Liu, Jingfeng Xiao, Bingfan Li, Wenguang Yu
Summary: The NH3 replacement method shows potential advantages in enhancing the efficiency of natural gas hydrate exploitation, promoting the diffusion of methane molecules effectively, and outperforming CO2 replacement under certain conditions.
Article
Energy & Fuels
Bjorn Kvamme
Summary: This study investigates the difference in stability between CO2 and CH4 hydrates and the effect of adding N-2 gas on the thermodynamic properties of the system. The results show that the Gibbs free energy of CO2 hydrate formed from average seawater is slightly lower than that of CH4 hydrate. The stability of hydrates decreases with increasing salinity, but the difference in stability between the injection gas and CH4 hydrate remains almost the same.
Article
Energy & Fuels
Xuanyan Dai, Sen Tian, Yi He, Yiyu Lu, Guangjin Wang
Summary: This study investigated the adsorption and diffusion performances of methane and carbon dioxide in different minerals using MD and GCMC methods, revealing that the adsorption capacities and diffusion coefficients varied with buried depths. Montmorillonite exhibited the highest adsorption capacity for carbon dioxide, while methane was more susceptible to competitive adsorption in mixed adsorption scenarios.
Review
Chemistry, Multidisciplinary
Aris Chatzichristos, Jamal Hassan
Summary: Confined water inside carbon nanotubes has unique properties and wide applications. This review provides an overview of the properties of water in carbon nanotubes, based on nuclear magnetic resonance and molecular dynamics studies. It explains contradictory results in the literature and identifies debatable issues, open problems, and future research directions.
Article
Energy & Fuels
Bjorn Kvamme
Summary: Various methods for producing natural gas from hydrate reservoirs have been proposed, such as reducing pressure, thermal stimulation, and injection of thermodynamic hydrate inhibitors. It is important to evaluate these methods thermodynamically before conducting experiments or pilot tests. There are criteria that need to be met on a macroscopic level, such as a favorable Gibbs free energy change and providing sufficient heat. Enhancing the understanding of the limitations of hydrate phase transition is crucial for efficient production.
Article
Chemistry, Physical
Adriana Cabrera-Ramirez, Raquel Yanes-Rodriguez, Rita Prosmiti
Summary: The encapsulation process of CO2 in sII clathrate hydrates is found to be stable, and DFT methods can provide a reasonable description, enabling the investigation of formation and transformation processes as a function of temperature and pressure.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Thermodynamics
Fengyi Mi, Zhongjin He, Guosheng Jiang, Fulong Ning
Summary: Molecular dynamics simulations have revealed that lignin molecules affect the formation behavior of CH4 hydrates in marine sediments. Lignin molecules promote the formation of CH4 nanobubbles and inhibit hydrate formation and growth. The concentration of lignin molecules in the solution inversely affects the growth rate of CH4 hydrate.
Article
Chemistry, Multidisciplinary
Miguel Pineda, Anh Phan, Carolyn Ann Koh, Alberto Striolo, Michail Stamatakis
Summary: A physical-based computational modeling framework combining the Monte Carlo and cellular automata techniques provides insight into CO2 hydrate crystal growth and morphology. CO2 hydrates are important in a diverse range of applications and technologies in the environmental and energy fields. The development of such technologies relies on fundamental understanding, which necessitates not only experimental but also computational studies of the growth behavior of CO2 hydrates and the factors affecting their crystal morphology.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Takuya Kurihara, Munehiro Inukai, Motohiro Mizuno
Summary: In this study, the dynamics of CO2 adsorption and diffusion in metal-organic frameworks (MOFs) were investigated using solid-state nuclear magnetic resonance (NMR) spectroscopy. The rotational motion of ligands in the narrow pore windows of MOFs was found to affect the dynamics of adsorbed CO2. The diffusion rate of adsorbed CO2 was significantly slower in the MOFs with smaller pores, and it was influenced by the steric hindrance of the rotating ligands. Additionally, the diffusion of adsorbed CH4 was also affected by the steric hindrance, showing a size-selective effect.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Review
Biochemistry & Molecular Biology
Avan Kader, Julia Brangsch, Jan O. Kaufmann, Jing Zhao, Dilyana B. Mangarova, Jana Moeckel, Lisa C. Adams, Ingolf Sack, Matthias Taupitz, Bernd Hamm, Marcus R. Makowski
Summary: This review summarizes recent developments in molecular imaging markers for magnetic resonance imaging of prostate cancer, aiming to improve the molecular characterization of the tumor and enable targeted therapies to suppress tumor growth or reduce tumor size in a non-invasive manner.
Article
Chemistry, Physical
Bjorn Kvamme, Atanas Vasilev
Summary: Safe storage of CO2 in the form of hydrate with energy production is an attractive concept. A systematic thermodynamic evaluation scheme based on four criteria is proposed for assessing the feasibility of CO2/CH4 swapping. The scheme is demonstrated for the Black Sea and a specific mixture of CO2, N-2, and CH4 is found to be feasible.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Engineering, Environmental
Yu-Hsuan Ho, Yau Zu Khoo, Yan-Ping Chen, Ryo Ohmura, Li-Jen Chen
Summary: This study investigates the thermodynamic and kinetic influence of polyethylenimine (PEI) on the formation of methane and carbon dioxide hydrates. It is found that PEI acts as a thermodynamic inhibitor, inhibiting the formation of hydrates. However, it has different effects on methane and carbon dioxide hydrates kinetically, inhibiting methane hydrate formation and promoting carbon dioxide hydrate formation.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
A. Arjun, P. G. Bolhuis
Summary: Carbon dioxide hydrate is a solid composed of water cages that encapsulate CO2 molecules. Homogeneous nucleation mechanism and different cage types are influenced by temperature, providing insight into the molecular mechanisms behind polymorph formation. Transition path sampling allows for unbiased study of complex phase transformations.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Multidisciplinary
Chengxin Deng, Hongsheng Dong, Keyan Sun, Yan Kou, Hanqing Liu, Weiwei Jian, Quan Shi
Summary: This article introduces a flexible self-healing phase change film with unique functions that can achieve synchronous visual/infrared stealth in multiple scenes. The phase change film has adjustable transition temperature and enthalpy, long-term cycling stability, and excellent flexibility and self-healing performance. It can also be customized with different colors and various configurations to exhibit attractive visual stealth functions in different scenarios. Additionally, due to its phase transition property, the phase change film has thermal management capability and can behave infrared stealth performance for objects at different temperatures.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Energy & Fuels
Lei Yang, Dawei Guan, Aoxing Qu, Qingping Li, Yang Ge, Huiyong Liang, Hongsheng Dong, Shudong Leng, Yanzhen Liu, Lunxiang Zhang, Jiafei Zhao, Yongchen Song
Summary: The unique behavior of gas hydrate formation, characterized by anisotropic growth and thermotactic behavior, was identified. By regulating temperature and heat transfer scheme, one can control the morphology and behavior of hydrate formation, which is important for the application of hydrate-based techniques.
Article
Engineering, Environmental
Tian Wang, Lingjie Sun, Ziyu Fan, Rupeng Wei, Qingping Li, Haiyuan Yao, Hongsheng Dong, Lunxiang Zhang, Lei Yang, Jiafei Zhao, Yongchen Song
Summary: CH4/CO2 replacement for NGHs exploitation is a promising method for CO2 geological sequestration and energy recovery. However, low replacement efficiency and slow reaction rate are fatal bottlenecks for its field application. To solve this problem, a method using warm brine injection is proposed to enhance CH4 recovery and CO2 storage. This method provides three dimensionally connected channels in hydrate for mass transfer, improving CH4/CO2 replacement. The CO2 sequestration efficiency of this method reaches 76.46%, and the maximum amount of CH4 recovery is nearly three times than that of the single CO2 replacement method. However, potential risk of secondary hydrate formation could be alleviated by increasing salinity.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Lingjie Sun, Huilian Sun, Chengyang Yuan, Lunxiang Zhang, Lei Yang, Zheng Ling, Jiafei Zhao, Yongchen Song
Summary: This study utilizes R141b as a thermodynamic promoter to enhance methane hydrate formation under mild conditions, significantly reducing the phase equilibrium boundary and forming R141b-CH4 mixed hydrate at 0.1 MPa and 287.2 K. It provides evidence of a new promoter that can be alternatively used for the storage and transport of natural gas, offering milder storage conditions and lower costs compared to liquefied natural gas.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Chemical
Lingjie Sun, Huilian Sun, Tian Wang, Hongsheng Dong, Lunxiang Zhang, Lei Yang, Jiafei Zhao, Yongchen Song
Summary: This study observed the formation behavior of hydrates in quartz glass beads using a nuclear magnetic resonance system, and found that not all molecules capable of forming hydrates exhibited water absorption effects. The interfacial tension between hydrates and bound water was the driving force for water migration, and larger particle sand facilitated water migration while low initial water saturation inhibited it.
Article
Energy & Fuels
Changrui Shi, Shuai Wang, Huiquan Liu, Lunxiang Zhang, Mingjun Yang, Yongchen Song, Jiafei Zhao, Zheng Ling
Summary: This study presents a simple and scalable strategy to produce aerogels as efficient promoters for methane hydrate formation. The as-made aerogels significantly improve the formation kinetics of methane hydrate and show high storage capacity and cycling stability. The study also investigates the molecular mechanisms behind the enhanced formation of methane hydrate through the interaction between oxygen-containing surface functional groups and water molecules.
Article
Energy & Fuels
Shuai Wang, Changrui Shi, Huiquan Liu, Lunxiang Zhang, Jiafei Zhao, Yongchen Song, Zheng Ling
Summary: This study demonstrates a simple strategy to fabricate composite aerogels for boosting CO2 hydrate formation using natural vermiculite and MXene nanosheets. The research finds that by controlling the mass ratio of vermiculite and MXene, the structure and surface functional groups of the aerogels can be finely tuned, leading to enhanced CO2 storage capacity and hydrate formation kinetics.
Article
Chemistry, Multidisciplinary
Yangmin Kuang, Yanpeng Zheng, Weili Dai, Huiyuan Li, Jia Wang, Yuqi Liu, Xiao Teng, Zhenyu Zhang, Jiajie Zheng
Summary: Bubble dispersions in water can have a significant impact on hydrate risk and crystal growth. This study investigated the hydrate crystal growth morphology at the microbubble interface and found that hydrate nucleation occurs rapidly to form a hydrate shell-coated structure. The presence of additives and surfactants influenced the growth mechanism of hydrate crystals. The repulsive effect of ions at the bubble interface on hydrate formation was weak under high subcooling degree, while organic molecules accelerated the formation rate. These findings have important implications for hydrate-based technologies in various industries.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Green & Sustainable Science & Technology
Pengfei Lv, Lanlan Liu, Guangping Lei, Hongsheng Dong
Summary: This paper investigates the pore-scale thermal performance and the influence of packing methods and microcapsule sizes on thermal storage of PCM microcapsule packed-bed systems. Various spherical PCM microcapsule pack models are introduced and the thermal storage properties are studied using the finite element method. The results show that multi-layered packed-bed systems have better thermal storage performance than single-layered packed-bed systems. Reducing the capsule size and using cross-packing methods can improve the charging process and shorten the charging time.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Energy & Fuels
Chengxin Deng, Hongsheng Dong, Yan Kou, Hanqing Liu, Keyan Sun, Weiwei Jian, Quan Shi
Summary: A flexible self-healing phase change film with high transition enthalpy has been developed by incorporating erythritol into hydrogen-bonded networks. The film exhibits excellent flexibility with a high phase transition enthalpy of 191.5 J/g at 98.7 degrees C. Furthermore, the film demonstrates a remarkable self-healing ability with a healing efficiency of 91.1%.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Instruments & Instrumentation
Huilian Sun, Shuai Wang, Lingjie Sun, Zheng Ling, Lunxiang Zhang
Summary: Heavy metal pollution is a pressing global challenge due to industrialization, and the innovative design of a low-temperature wastewater treatment apparatus based on hydrate adsorption offers a promising solution for the green and energy-efficient treatment of heavy metal wastewater.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2023)
Article
Engineering, Chemical
Lingjie Sun, Hongsheng Dong, Yi Lu, Lunxiang Zhang, Lei Yang, Jiafei Zhao, Yongchen Song
Summary: High-concentration organic wastewater poses a significant challenge for traditional water treatment methods due to its toxicity and non-biodegradability. This study proposes a hydrate-based method to treat textile wastewater, allowing for the reuse of dyes and enhancing water reclamation. The results show that the proposed method can achieve high removal efficiency and water production rate while concentrating the organic pollutants for potential resource recovery.
Article
Engineering, Environmental
Changrui Shi, Wen Luo, Hongsheng Dong, Yang Zhang, Shuai Wang, Junjie Wang, Yongchen Song, Mingjun Yang, Yanghui Li, Zheng Ling
Summary: This study reports mechanically robust vermiculite aerogels with low thermal conductivity and high fire resistance, showing excellent structural stability even at high temperatures. The aerogels exhibit low bulk density, high porosity, super-insulating performance, and environmental safety, making them ideal thermal insulators for various applications.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Applied
Huiquan Liu, Changrui Shi, Zherui Chen, Shuai Wang, Mingjun Yang, Jiafei Zhao, Cong Chen, Yongchen Song, Zheng Ling
Summary: Gas hydrate is a promising alternative for gas capture and storage, and nucleation is the critical controlling step in its formation. This study shows that functional groups of size-selected graphene oxide (GO) flakes can effectively promote methane hydrate nucleation by inducing an ordered hydrogen-bonded water structure. The findings shed light on the understanding of how surface chemistry of solids control gas hydrate nucleation and provide insights for the design of effective heterogeneous nucleators.
JOURNAL OF ENERGY CHEMISTRY
(2023)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
