Article
Engineering, Marine
Xuyang Guo, Yan Jin, Jingyu Zi, Jiaying Lin, Bolong Zhu, Qian Wen, Qi Jing
Summary: Sand production is a significant challenge in the exploitation of methane hydrates, affecting gas productivity. This study presents a numerical model that describes the coupled thermal-hydraulic-mechanical-chemical responses and sand production patterns during horizontal well depressurization in methane-hydrate-bearing sediments. The results show the spatial and temporal evolution patterns of multi-physical fields and highlight the sensitivity of gas and sand production rates to various parameters.
JOURNAL OF MARINE SCIENCE AND ENGINEERING
(2022)
Article
Energy & Fuels
Parisa Naeiji, Mengdi Pan, Manja Luzi-Helbing, Saman Alavi, Judith M. Schicks
Summary: A study was conducted to investigate the dissociation behavior of methane hydrates under different temperature and pressure conditions. Both experimental and simulated data showed that the behavior differed above and below the freezing point of water. At temperatures near or below freezing, CH4 hydrates exhibited self-preservation behaviors due to the formation of a quasi-liquid or amorphous phase at the outer layers of the hydrate crystal. Above the freezing point, dissociation appeared to initiate at the surface of the hydrate phase.
Article
Energy & Fuels
Limin Wang, Xin Zheng, Peng Xiao, Xing Huang, Bei Liu, Zhi Li, Guangjin Chen, Changyu Sun
Summary: The role of wax crystals in hydrate nucleation and growth is complex, with inhibitory effects on growth but dual effects on nucleation. The mass transfer of methane is influenced by the presence of wax crystals, whereby smaller crystals promote nucleation and larger crystals hinder mass transfer.
Article
Energy & Fuels
Yongmao Hao, Fan Yang, Jian Wang, Mingwu Fan, Shuxia Li, Shiwei Yang, Chuanming Wang, Xinhai Xiao
Summary: This paper investigates the impact of multilateral well exploitation technique on natural gas hydrates, utilizing simulation to study the mechanisms and changes in temperature, pressure, and hydrate concentration during gas production. Results show that the multilateral well technique significantly enhances the production capacity of hydrates.
Article
Engineering, Environmental
Yang Liu, Cong Chen, Wenfeng Hu, Weizhong Li, Bo Dong, Yan Qin
Summary: This study investigates methane hydrate growth with impingement using molecular dynamics simulation, revealing unique features like dislocation, two-occupied hydrate cages, and fast methane diffusion. The findings show that methane molecules can hop between different hydrate cages and exhibit a faster diffusion rate when gas bubbles are present.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Tao Xu, Zhaobin Zhang, Shouding Li, Xiao Li, Cheng Lu
Summary: A novel method of depressurization and backfilling with in situ supplemental heat has been proposed to enhance gas production in methane hydrate reservoirs. Numerical simulations show that stimulated fractures and CaO injection can effectively enhance pressure drop effects and provide in situ heat. Sensitivity analysis reveals the existence of a threshold fracture permeability for increasing gas production, with gas production increasing with smaller permeabilities and larger CaO injections. Overall, this work theoretically quantifies the potential value of this method for marine gas hydrate recovery.
Article
Chemistry, Physical
Ni Liu, Tingsong Liu
Summary: This study investigated the nucleation and crystallization of methane hydrate using molecular dynamics simulations, revealing that configurations with low-content methane are more conducive to hydrate formation. The results show that under high supercooling conditions, methane and water can still directly form crystalline methane hydrate.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Energy & Fuels
Fengyi Mi, Zhongjin He, Bin Fang, Fulong Ning, Guosheng Jiang
Summary: This study investigates the effects of basal surface and pore-size on CH4 hydrate formation using systematic molecular dynamics simulations. The results show that the basal surfaces of kaolinite clay affect hydrate formation by changing the aqueous CH4 concentration through surface adsorption. The highly hydrophilic gibbsite surface promotes hydrate formation, while the hydrophobic siloxane surface prolongs the induction time and slows down hydrate growth kinetics. Larger pore size is more favorable for hydrate formation, while extreme narrow nanopores inhibit hydrate formation.
Article
Energy & Fuels
Ya-Ting Xu, Yi Wang, Xiao-Sen Li, Xiao-Yan Li, Gang Li, Fu-Cheng Deng
Summary: The characteristics of hydrate-bearing sediments make the production of natural gas hydrates difficult. This study investigated sand production behaviors in methane hydrate reservoirs with different particle size quartz sands and found that particle size has an impact on particle migration.
Article
Energy & Fuels
Ya-Ting Xu, Yi Wang, Xiao-Sen Li, Xiao-Yan Li, Gang Li, Fu-Cheng Deng
Summary: This study investigates the sand production behaviors in methane hydrate reservoirs with different particle size quartz sands through experiments and analysis. The relationship between the particle size and reservoir damage is also explored. The experimental results show that there is a certain particle size that is beneficial for particle migration, and the reservoir particle size is positively correlated with the amount of sand production. Moreover, based on the different particle sizes, optimization recommendations for the wellbore position are proposed to avoid sand production.
Article
Energy & Fuels
Man Huang, Zhirui Zhao, Dongchao Su, Lianghong Wu, Fanfan Qin, Meixia Zhang, Fulong Ning
Summary: To improve gas production in natural gas hydrate (NGH) reservoirs, a new method called radial water jet slotting and grouting (RWJSG) was proposed. A 3D gas production model based on the NGH reservoir in the South China Sea was constructed to evaluate the effectiveness of RWJSG. The results showed that RWJSG can effectively enhance gas recovery, with significant increases in hydrate dissociation efficiency, cumulative gas production, and gas to water production ratio.
Article
Environmental Sciences
Zihan Zheng, Yuncheng Cao, Wenyue Xu, Duofu Chen
Summary: The lack of quantification of deep dissolved methane flux in hydrate systems limits our understanding of methane accumulation and distribution. This study proposes a numerical model to quantify the dissolved methane flux based on parameters related to gas bubble distribution. The model is then applied to ODP Site 995 at the Blake Ridge, showing consistent results with seismic data. The study also explores the influence of upward methane flux on hydrate accumulation and provides insights into regional methane flux estimation.
FRONTIERS IN MARINE SCIENCE
(2022)
Article
Environmental Sciences
Fengyi Mi, Zhongjin He, Guosheng Jiang, Fulong Ning
Summary: This study investigates the formation of CH4 hydrates in clay nanopores under the influence of marine environmental factors such as seawater salinity, pressure, and temperature. The results reveal that high salinity hinders diffusion, high pressure promotes diffusion, and high temperature causes phase separation.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Energy & Fuels
Ziming Wang, Qilin Wang, Zhiqiang Fan, Wei Wei, Mengxin Li, Yanfeng Wang, Xuehua Huang, Yongchen Song, Dayong Wang
Summary: This paper summarizes classical and popular permeability models associated with hydrate dissociation and demonstrates an equivalency and replaceability relationship between different permeability models through systematic numerical sensitivity analysis, providing a basis for simplifying the selection of permeability models.
Article
Energy & Fuels
Gan Cui, Tao Guo, Kai Xie, Zengrui Dong, Di Wu, Juerui Yin, Zili Li
Summary: The research on combustion optimization of methane hydrate sediment will contribute to the advancement of in-situ combustion technology. Experimental observations of combustion evolution of methane hydrate sediment under different airflow environments were conducted, and numerical simulations were performed to analyze the combustion characteristics under forced airflow. The results show that high-velocity longitudinal airflow has the highest application potential, while longitudinal ducted airflow increases reaction intensity but also dilutes and cools the flame. The applicable flow velocity range of crossflow is relatively narrow, and convective airflow is not suitable for combustion optimization.
Article
Chemistry, Physical
Daire O'Carroll, Jose A. Martinez-Gonzalez, Niall J. English
Summary: Classical molecular dynamic simulations were used to investigate the dynamic properties of water layers on anatase and rutile surfaces. The results showed distinct layering patterns with inhibited molecular motion and enhanced or diminished vibrational modes. This effect appears to be mediated by the coupling of observed layers with under-coordinated surface oxygen atoms and may play a role in the behavior of water at TiO2 interfaces.
MOLECULAR SIMULATION
(2023)
Editorial Material
Chemistry, Multidisciplinary
Niall J. English
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Crystallography
Stephanie J. Boyd, Daire O'Carroll, Yogeshwaran Krishnan, Run Long, Niall J. English
Summary: The distribution of water molecules' self-diffusivities in adsorbed layers at TiO2 surfaces with anatase (101) and rutile (110) crystal structures has been determined using classical molecular-dynamics methods. The layered-water structure was identified and classified into layers using local order parameters, which was found to be a valid method for organizing molecules in layers. The results showed significant differences in the molecular distributions between anatase and rutile, particularly in the adsorbed outer layer. Anatase (101) had significantly higher self-diffusivity values, possibly due to its corrugated structure allowing for more hydrogen bonding interactions with adsorbed molecules beyond the first hydration layer. In contrast, rutile (110) trapped the adsorbed water molecules more securely between Ob atoms, resulting in less mobile adsorbed layers.
Article
Energy & Fuels
Leila Keshavarz, Mohammad Reza Ghaani, Niall J. English
Summary: This study experimentally investigated the thermodynamic effects of several amines on methane hydrate formation, demonstrating their effectiveness in controlling the hydrate formation. The different amines showed varying levels of inhibition on the hydrate formation, with an overall increase in inhibition effect with concentration. The study also compared the inhibition impact of these amines with conventional thermodynamics, indicating their potential as efficient hydrate inhibitors.
Article
Electrochemistry
Fatma Abdel Ghafar, Dior Etherton, Shaomin Liu, Craig E. Buckley, Niall J. English, Debbie S. Silvester, M. Veronica Sofianos
Summary: This study presents a method of using cobalt boride nanoflakes as catalysts in electrolyzers for electrochemical water splitting over a wide pH range. By tuning the properties of the nanoflakes, higher catalytic activity and overall stability can be achieved.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Radhika Grandhe, Vamsi Krishna Katta, Pralok K. Samanta, Naresh Kumar Katari, Niall J. English, Dimple P. Dutta, Balaji Rao Ravuri
Summary: This work investigates the correlation between structural stability and electrochemical impedance performance of NaNi1-x(VO)(x)PO4 (x = 0.1, 0.3 and 0.5 mol %) mixed polyanion glass and glass-ceramic cathodes. The results show that the NaNi0.7(VO)0.3PO4 glass-ceramic sample with the highest conductivity exhibits the lowest charge-transfer resistance and the best reduction potential, indicating excellent electrochemical performance.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Environmental Sciences
Jai Krishna Sahith Sayani, Niall J. English, Muhammad Saad Khan, Abulhassan Ali
Summary: Gas hydrate modelling is an important tool for predicting the thermodynamic conditions before the industrial-scale applications. This study proposes a more accurate prediction model compared to existing equations of state (EOS) for estimating the gas hydrate formation conditions. The performance of the proposed model is found to be better than the PR and SRK equations of state in most cases, highlighting the limitations of EOS and strengthening statistical modelling techniques for broader predictions of hydrate conditions.
Article
Chemistry, Physical
Mary T. Ajide, Daire O'Carroll, Niall J. English
Summary: Enhancing our understanding of the dielectric response, structure, translational-librational and dynamics properties of water in bulk and interfacial environments is crucial for developing efficient photo-electrochemical (PEC) water splitting devices.
Article
Chemistry, Multidisciplinary
Huawei Rong, Yubo Jia, Wei Wei Liu, Kusma Kumari Cheepurupalli, Niall J. English, Xuefeng Zhang, Sateesh Bandaru, Lizhong Zhao
Summary: Several density functional theories have been used to describe the electronic structure of strongly correlated metal oxides, but their accuracy for alpha-Fe2O3 is unclear. First-principles simulations were carried out in this study to investigate the effects of a hybrid density functional on alpha-Fe2O3. The results showed that HSE functionals with 17.5% Fock exchange predict better properties and that GGA+U predicted zero-bandgap surface slabs become semiconducting when using HSE.
Article
Chemistry, Multidisciplinary
Jai Krishna Sahith Sayani, Niall J. English, Muhammad Saad Khan, Bhajan Lal, Venkateswara Rao Kamireddi
Summary: This study investigates the impact of hydrogen sulfide gas on the phase behavior of methane and carbon dioxide hydrate formation. Simulation using PVTSim software, experimental approach, and literature comparison were utilized to determine the thermodynamic equilibrium conditions. The results indicate that the increase in H2S composition in the gas mixture leads to decreased stability of methane and carbon dioxide hydrates.
Article
Chemistry, Physical
Mahabir Prasad, Niall J. English, Somendra Nath Chakraborty
Summary: We studied the effect of static electric fields on the hydrogen bond structure and dynamics of TIP4P/2005 water. Electric fields of 0.1 and 0.4 V/nm had no additional effect on the water's changes, while a field of 1.0 V/nm enhanced the slowing down of dynamics and caused crystallization or amorphization. With increased electric fields, H-bonds became stronger, but the asymmetry between donor/acceptor bonds remained.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Mary T. Ajide, Niall J. English
Summary: This study uses non-equilibrium molecular dynamics simulation to investigate the response of water molecules to external electric fields and temperature changes. The results reveal intriguing anomalies in water structure, interaction, dynamics, and hydrogen bond kinetics.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Marziyeh Jannesari, Elham Asadian, Faezeh Ejehi, Niall J. English, Raheleh Mohammadpour, Pezhman Sasanpour
Summary: A polypyrrole-graphene oxide composite triboelectric nanogenerator with superior electrical outputs and bactericidal activity was developed. The addition of graphene oxide significantly enhanced the triboelectric effect of the electrodes. Under optimal conditions, the open-circuit voltage and short-circuit current reached 413.2 V and -41 μA, respectively. The composite electrode exhibited marked antibacterial activity, and the antibacterial mechanism was comprehensively investigated.
Article
Crystallography
Daire O'Carroll, Niall J. English
Summary: In this article, the molecular dynamics analysis of systems containing TiO2 interfaces with water were presented using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and differences between the methodologies were discussed in order to assess their suitability for molecular dynamics simulations of catalytic systems. Generally, well-parameterised forcefield MD outperforms the other methodologies, although it neglects certain qualitative behaviours entirely. DFTB represents an attractive compromise method, and has the potential to revolutionise the field of molecular dynamics in the near future due to advances in generating parameters.
Article
Environmental Sciences
Niall J. English
Summary: Nanobubbles, with their long-term stability and potential applications in environmental engineering, can serve as delivery vehicles for nutrients or other substances to specific targets, offering new possibilities for enhancing sustainability and protecting the natural environment.
Article
Environmental Sciences
Toshimi Nakajima, Mao Kuragano, Makoto Yamada, Ryo Sugimoto
Summary: This study compared the contribution of submarine groundwater discharge (SGD) to river nutrient budgets at nearshore and embayment scales, and found that SGD-derived nutrients become more important at larger spatial scales.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Fan Liu, Lei Zhang, Chongyang Zhang, Ziguang Chen, Jingguang Li
Summary: NO2 emissions from wall-mounted gas stoves used for household heating have become a significant source of indoor pollution in Chinese urban areas. The high indoor concentration of NO2 poses potential health risks to residents. It is urgently necessary to establish relevant regulations and implement emission reduction technologies to reduce NO2 emissions from wall-mounted gas stoves.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Letter
Environmental Sciences
Hans Peter H. Arp, Raoul Wolf, Sarah E. Hale, Sivani Baskaran, Juliane Gluege, Martin Scheringer, Xenia Trier, Ian T. Cousins, Harrie Timmer, Roberta Hofman-Caris, Anna Lennquist, Andre D. Bannink, Gerard J. Stroomberg, Rosa M. A. Sjerps, Rosa Montes, Rosario Rodil, Jose Benito Quintana, Daniel Zahn, Herve Gallard, Tobias Mohr, Ivo Schliebner, Michael Neumann
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Philomina Onyedikachi Peter, Binessi Edouard Ifon, Francois Nkinahamira, Kayode Hassan Lasisi, Jiangwei Li, Anyi Hu, Chang-Ping Yu
Summary: This study investigates the relationship between dissolved organic matter (DOM) and Rare Earth Elements (REEs) in sediments from Yundang Lagoon, China. The results show four distinct fluorescent components, with protein-like substances being the most prevalent. Additionally, the total fluorescence intensity and LREE concentrations exhibit a synchronized increase from Outer to Inner to Songbai Lake core sediments. The findings demonstrate a strong correlation between DOM content and pollution levels.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Surya Gupta, Pasquale Borrelli, Panos Panagos, Christine Alewell
Summary: The objective of this study is to incorporate soil hydraulic properties into the erodibility factor (K) of USLE-type models. By modifying and improving the existing equations for soil texture and permeability, the study successfully included information on saturated hydraulic conductivity (Ksat) into the calculation of K factor. Using the Random Forest machine learning algorithm, two independent K factor maps with different spatial resolutions were generated. The results show that the decrease in K factor values has a positive impact on the modeling of soil erosion rates.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Jesmin Akter, Wendy J. M. Smith, Yawen Liu, Ilho Kim, Stuart L. Simpson, Phong Thai, Asja Korajkic, Warish Ahmed
Summary: The choice of workflow in wastewater surveillance has a significant impact on SARS-CoV-2 concentrations, while having minimal effects on HF183 and no effect on HAdV 40/41 concentrations. Certain components in the workflow can be interchangeable, but factors such as buffer type, chloroform, and homogenization speed can affect the recovery of viruses and bacteria.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Yu Luo, Xueting Yang, Diwei Wang, Hongmei Xu, Hongai Zhang, Shasha Huang, Qiyuan Wang, Ningning Zhang, Junji Cao, Zhenxing Shen
Summary: Atmospheric PM2.5, which can generate reactive oxygen species (ROS), is associated with cardiorespiratory morbidity and mortality. The study found that both the mass concentration of PM2.5 and the DTT activity were higher during the heating season than during the nonheating season. Combustion sources were the primary contributors to DTT activity during the heating season, while secondary formation dominated during the nonheating season. The study also revealed that biomass burning had the highest inherent oxidation potential among all sources investigated.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Erin L. Murphy, Leah R. Gerber, Chelsea M. Rochman, Beth Polidoro
Summary: Plastic pollution has devastating consequences for marine organisms. This study uses a trait-based framework to develop a vulnerability index for marine mammals, seabirds, and sea turtles in Hawai'i. The index ranks 63 study species based on their vulnerability to macroplastic pollution, providing valuable information for species monitoring and management priorities.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Kenji Maurice, Amelia Bourceret, Sami Youssef, Stephane Boivin, Liam Laurent-Webb, Coraline Damasio, Hassan Boukcim, Marc-Andre Selosse, Marc Ducousso
Summary: Growing pressure from climate change and agricultural land use is destabilizing soil microbial community interactions. Little is known about microbial community resistance and adaptation to disturbances, hindering our understanding of recovery latency and implications for ecosystem functioning. This study found that anthropic disturbance and natural disturbance have different effects on the topology and stability of soil microbial networks.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Yunhao Li, Yali Feng, Haoran Li, Yisong Yao, Chenglong Xu, Jinrong Ju, Ruiyu Ma, Haoyu Wang, Shiwei Jiang
Summary: Deep-sea mining poses a serious threat to marine ecosystems and human health by disturbing sediment and transmitting metal ions through the food chain. This study developed a new regenerative adsorption material, OMN@SA, which effectively removes metal ions. The adsorption mechanism and performance of the material for metal ion fixation were investigated.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Antonio Medici, Margherita Lavorgna, Marina Isidori, Chiara Russo, Elena Orlo, Giovanni Luongo, Giovanni Di Fabio, Armando Zarrelli
Summary: Valsartan, a widely used antihypertensive drug, has been detected in high concentrations in surface waters due to its unchanged excretion and incomplete degradation in wastewater treatment plants. This study investigated the degradation of valsartan and identified 14 degradation byproducts. The acute and chronic toxicity of these byproducts were evaluated in key organisms in the freshwater trophic chain.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Jiang Lin, Lianbao Chi, Qing Yuan, Busu Li, Mingbao Feng
Summary: This study investigated the photodegradation behavior and product formation of two representative pharmaceuticals in simulated estuary water. The study found that the formed transformation products of these pharmaceuticals have potential toxicity on marine organisms, including oxidative stress and damage to cellular components.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Hua Fang, Dongdong Jiang, Ye He, Siyi Wu, Yuehong Li, Ziqi Zhang, Haoting Chen, Zixin Zheng, Yan Sun, Wenxiang Wang
Summary: This study revealed that exposure to lower levels of air pollutants led to decreased pregnancy rates, with PM10, NO2, SO2, and CO emerging as the four most prominent pollutants. Individuals aged 35 and above exhibited heightened susceptibility to pollutants.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Ali Shaan Manzoor Ghumman, Rashid Shamsuddin, Amin Abbasi, Mohaira Ahmad, Yoshiaki Yoshida, Abdul Sami, Hamad Almohamadi
Summary: In this study, inverse vulcanized polysulfides (IVP) were synthesized by reacting molten sulfur with 4-vinyl benzyl chloride, and then functionalized using N-methyl D-glucamine (NMDG). The functionalized IVP showed a high mercury adsorption capacity and a machine learning model was developed to predict the amount of mercury removed. Furthermore, the functionalized IVP can be regenerated and reused, providing a sustainable and cost-effective adsorbent.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Rita Bonfiglio, Renata Sisto, Stefano Casciardi, Valeria Palumbo, Maria Paola Scioli, Erica Giacobbi, Francesca Servadei, Gerry Melino, Alessandro Mauriello, Manuel Scimeca
Summary: This study investigated the presence of aluminum in human colon cancer samples and its potential association with biological processes involved in cancer progression. Aluminum was found in tumor areas of 24% of patients and was associated with epithelial to mesenchymal transition (EMT) and cell death. Additional analyses revealed higher tumor mutational burden and mutations in genes related to EMT and apoptosis in aluminum-positive colon cancers. Understanding the molecular mechanisms of aluminum toxicity may improve strategies for the management of colon cancer patients.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)