Article
Thermodynamics
Liyong Xin, Chao Liu, Luxi Tan, Xiaoxiao Xu, Qibin Li, Erguang Huo, Kuan Sun
Summary: HFO-1234yf was investigated for its thermal stability through an experimental system, revealing a pyrolysis temperature range of 170-190 degrees C and the presence of gas and liquid products. The study also explored the formation mechanism of liquid polymers and analyzed the optimal generation pathways of these polymers using DFT method, with theoretical calculations matching experimental results.
Article
Biochemistry & Molecular Biology
Akash Pratap Singh, Shaban Ahmad, Khalid Raza, Hemant K. K. Gautam
Summary: Cutibacterium acnes is an opportunistic pathogen that causes acne vulgaris in the majority of teenagers worldwide. By using molecular docking, four potential sialidase inhibitors, namely Naloxone, Fenoldopam, Labetalol, and Thalitone, were identified from 1030 FDA-approved drugs.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Environmental Sciences
Zhuang Chen, Yimei Zhang, Wenwen Gu, Mingwang Yang, Kaiwen Yao, Ting Cao, Shuai Li
Summary: Nitrogen-doped graphene aerogel (NGA) was conveniently prepared through hydrothermal treatment and utilized as a gas diffusion electrode (GDE) for tetracycline (TC) removal. The NGA system exhibited high free radical yield and fast reaction rate. Molecular dynamics simulation showed that NGA had a stronger interaction energy compared to raw graphene aerogel (GA). Density functional theory (DFT) revealed the adsorption energy of H2O2 at different nitrogen sites, indicating the main functional regions for in-situ activation and improved H2O2 production.
ENVIRONMENTAL RESEARCH
(2023)
Article
Pharmacology & Pharmacy
Sathya Babu, Santhosh Kumar Nagarajan, Sruthy Sathish, Vir Singh Negi, Honglae Sohn, Thirumurthy Madhavan
Summary: In this study, ligand-based pharmacophore modeling combined with virtual screening and molecular docking methods was used to identify potent and selective lead compounds for JAK1. The identified compounds showed good potency and selectivity compared to the drug ruxolitinib, and further validation using in vitro and in vivo methods is recommended.
FRONTIERS IN PHARMACOLOGY
(2022)
Article
Chemistry, Physical
Shukun Wang, Erguang Huo, Zhengjun Guan, Shouyin Cai
Summary: The pyrolysis mechanism of HFO-1234yf/isobutane mixture was studied using density functional theory and ReaxFF reactive force field. It was found that isobutane inhibited the pyrolysis of HFO-1234yf, leading to better thermal stability of the HFO-1234yf/isobutane mixture compared to pure HFO-1234yf.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Engineering, Environmental
Zihao Wei, Yingjie Li, Yuzhuo Wang, Zirui He
Summary: Co-pyrolysis of polyethylene (PE) plastics and biomass components (cellulose, hemicellulose, lignin) enhances reactivity and promotes the conversion of macromolecular fractions to high-quality oils. Hemicellulose accelerates char degradation and oxygenated oil retention, while cellulose facilitates the decomposition of oxygen-free char. Lignin inhibits the conversion of oxygenated oil and retards the cracking of oxygen-free oil. This study provides insights into the differences in co-pyrolysis reaction characteristics of various biomass structures, offering guidance for efficient resource exploitation of biomass and waste plastics.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Leying Qing, Jian Jiang
Summary: It is found that polyelectrolyte brushes (PEBs) can enhance the energy storage capacity of electrical double-layer capacitors (EDLCs) in designing high-capacitance supercapacitors. The effects of polyanionic (PA) and polycationic (PC) brushes on energy storage are systematically studied using polymer density functional theory (DFT). The results show that PEBs can significantly increase the capacitance of EDLCs at low salt concentrations and surface voltages, but this advantage diminishes at high salt concentrations or surface voltages, except for PC-grafted EDLCs.
Article
Thermodynamics
Xinghui Wu, Zhen Yang, Yuanyuan Duan
Summary: The study utilized molecular dynamics to investigate the boiling phenomenon of liquid film with different concentrations of R32/R1234yf on a heated copper surface, revealing that the boiling process of mixture liquid film is closer to that of pure R32 liquid film and intensifies with the increase of R32 concentration.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Xinghui Wu, Zhen Yang, Yuanyuan Duan
Summary: In this study, the bubble formation and growth process on an ideal smooth heating surface were investigated using molecular dynamics simulation. It was found that the addition of R1234yf can inhibit bubble nucleation and growth. A semi-theoretical model for predicting surface bubble growth rate was proposed based on the prediction model of bubble growth rate in the liquid phase.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Applied
Kangyu Wang, Wenfang Wang, Ruishu Zhang, Yue Liu, Chengli Hou, Yujie Guo, Chunhui Zhang
Summary: This study optimized the degradation conditions to prepare low molecular weight chondroitin sulfate (LMCS), which showed enhanced bioavailability and bioactivity compared to native CS. The results revealed that the GlcA residues of chondroitin-4-sulfate (CSA) may be preferentially attacked and broken through a hydrogen abstraction reaction to form the hexendioic acid product. These findings provide guidance for producing LMCS.
Article
Biochemistry & Molecular Biology
Malika Khnifira, Wafaa Boumya, Mohamed Abdennouri, M'hamed Sadiq, Mounia Achak, Goncagul Serdaroglu, Savas Kaya, Selcuk Simsek, Noureddine Barka
Summary: This study evaluated the adsorption of eriochrome black T by chitosan extracted from local shrimp shells, finding a strong adsorption capacity in acidic medium, fitting well with the pseudo-secondorder kinetic model, and indicating monolayer adsorption of EB molecules according to the Langmuir model. Calculated quantum chemical parameters and molecular dynamics approach supported the experimental results obtained.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Review
Chemistry, Physical
Linshuo Dong, Shuize Wang, Guilin Wu, Junheng Gao, Xiaoye Zhou, Hong-Hui Wu, Xinping Mao
Summary: This study summarizes recent advances in using atomic simulations to understand the interaction between hydrogen atoms and various defects in iron-based alloys. The challenges and advantages of atomic simulations in revealing hydrogen-related behaviors and interaction mechanisms are discussed. The article also highlights scientific issues and future research directions in this field.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Biochemistry & Molecular Biology
Pratap Parida, Shovonlal Bhowmick, Achintya Saha, Md Ataul Islam
Summary: The study utilized pharmacoinformatics methodologies to screen over two hundred known phytochemicals in search of promising beta-lactamase inhibitors for therapeutically effective anti-bacterial agents. It was found that certain plant chemical components exhibit potential antibacterial activity, indicating the possibility of them being effective therapeutic agents.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Chemistry, Physical
Biyu Jing, Yu Liu, Chao Liu
Summary: This study investigates the boiling behavior of R32/R134a mixtures on nanostructured surfaces using molecular dynamics simulations. The results show that R32 is more likely to boil than R134a on the same surface structure, and the specific mass fraction of the mixture affects the bubble inception time. The concave nanostructured surface promotes bubble nucleation.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Kyungju Nam, Jihye Baek, Samuel Seo, Kyuju Kwak, JinHyeok Cha
Summary: This study explores potential ionic liquid electrolytes through ether functionalization and finds that ether functionalization enhances the conductivity and electrochemical stability of lithium ions, which is of great importance for the commercialization of ionic liquid electrolytes.
APPLIED SURFACE SCIENCE
(2022)
Article
Thermodynamics
Jiajia Yuan, Chuang Wu, Xiaoxiao Xu, Chao Liu
Summary: A novel combined cooling and power system integrating sCO2 recompression Brayton cycle with E-TCRC is proposed to utilize nuclear power effectively. The system performance is evaluated and optimized through mathematical and economic models, with exergy efficiency and total product unit cost as main criteria.
ENERGY CONVERSION AND MANAGEMENT
(2021)
Article
Thermodynamics
Chuang Wu, Xiaoxiao Xu, Qibin Li, Xiaoxiao Li, Lang Liu, Chao Liu
Summary: The organic flash cycle is a efficient low-grade energy conversion technology, and by using an ammonia-water absorption refrigeration cycle, the proposed geothermal combined cooling and power (Geo-CCP) system can improve energy output efficiency. Among the eight considered organic fluids, n-Nonane is the most cost-effective and energy-efficient for the Geo-CCP system. Exergy analysis shows that the flasher and condenser-I have the highest exergy destructions in the system.
ENERGY CONVERSION AND MANAGEMENT
(2021)
Article
Engineering, Chemical
Guangping Lei, Qibin Li, Hantao Liu, Yayun Zhang
Summary: The study investigated the performance of multilayer Hex-star phosphorene in CO2 removal, discussing its behavior under different pressures, CO2 concentrations, and water content using molecular simulation and real adsorbed solution theory. The results demonstrated its excellent separation performance and potential as a promising material for natural gas purification.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Energy & Fuels
Yifan Gan, Qinglin Cheng, Shengli Chu, Zhihua Wang, Guohua Luan, Wei Sun, Shuang Wang, Chao Liu, Qibin Li, Yang Liu
Summary: The research established a molecular dynamics model to characterize the deposition and wall sticking behavior of waxy crude oil pipeline transportation, with the proposed equal density interpolation fitting method for determining wall contact angle. The study verified the model's accuracy and reliability by comparing simulation results to experimental data, and investigated the micro influence mechanism of surface free energy on adhesion behavior and the selective deposition process of waxy crude oil on the sedimentary layer.
Article
Energy & Fuels
Lu Zhang, Qibin Li, Chao Liu, Yang Liu, Shouyin Cai, Shukun Wang, Qinglin Cheng
Summary: Gas-water two-phase flow mechanism of CO2/CH4 in moist nanoporous media is studied in this research. Water molecules tend to form clusters to replace gas molecules at the surface and center region. An analytical theoretical slip model is established to quantify the effective viscosity and slip length of the binary mixtures system.
Article
Energy & Fuels
Qinglin Cheng, Yifan Gan, Zhihua Wang, Wei Sun, Shuang Wang, Chao Liu, Qibin Li, Yang Liu
Summary: The study found that waxy crude oil can settle on the inner tube, and its deposition and adhesion behavior change over time, leading to the gradual hardening of the sediment layer on the inner wall.
Article
Thermodynamics
Shukun Wang, Chao Liu, Shijie Zhang, Qibin Li, Erguang Huo
Summary: This paper proposes a double-layer multi-objective optimization framework for subcritical ORC systems in the geothermal field. Matching suitable fluids with specific geothermal temperatures is crucial for enhancing system performance and promoting marketability. Results show that the impacts of decision variables on system performance differ under different performance indicators.
ENERGY CONVERSION AND MANAGEMENT
(2022)
Article
Thermodynamics
Junrong Tang, Quanguo Zhang, Zhiping Zhang, Qibin Li, Chuang Wu, Xurong Wang
Summary: The study investigates the system performance enhancement of the sCO2 Brayton cycle with an absorption heat transformer (AHT), which serves as a bottoming cycle to upgrade waste heat energy. The sCO2/AHT system shows the best performance, with higher exergy efficiency and lower total product unit cost compared to the sCO2 system and sCO2/ORC system. Exergy analysis indicates effective reduction of energy loss and strengthened regeneration effect in the proposed system.
ENERGY CONVERSION AND MANAGEMENT
(2022)
Article
Thermodynamics
Lu Zhang, Chao Liu, Qibin Li, Shukun Wang, Shouyin Cai, Erguang Huo
Summary: This study investigates methane transport behavior through cylindrical and conical inorganic nanopores using density gradient-driven molecular dynamics, revealing the significant impact of aperture variation on methane permeability. Different flow behaviors of methane molecules are observed in nanopores with different shapes.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Yu Liu, Xiong Zheng, Qibin Li
Summary: A semi-empirical model was established to accurately calculate the heat capacity of hydrofluorocarbons and hydrofluoroolefins, with high regression accuracy and good extrapolation performance. Experimental results show that this model represents liquid heat capacity more accurately compared to other models.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Qibin Li, Jinchen Cao, Yang Liu, Qinglin Cheng, Chao Liu
Summary: The study found that the impact of dispersed water on the paraffin crystallization behavior in waxy crude oil is complex, altering nucleation processes and crystal structure formation rates, as well as leading to changes in the wax appearance temperature.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Thermodynamics
Yu Liu, Chuang Wu, Xiong Zheng, Qibin Li
Summary: In this study, a thermal conductivity model was developed to represent the thermal conductivity of HFC/HFO/HCFO refrigerants in liquid phase. The proposed model is based on the combination of MET model and PR equation, with an empirical modification in the cross contribution term of MET model. The experimental results show that the proposed model is more accurate compared to conventional models.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2022)
Article
Biochemistry & Molecular Biology
Shuang Wang, Qinglin Cheng, Yifan Gan, Qibin Li, Chao Liu, Wei Sun
Summary: This paper investigates the microbehavior of wax aggregation in crude oil at low temperatures, focusing on the influence of different wax components and the shear effect exerted by pump and pipe wall in the process of crude oil pipeline transportation. Molecular dynamics models are established to simulate binary and multivariate systems of crude oil with different wax components. The findings reveal that longer wax molecular chains are more prone to aggregation and lower temperatures result in greater differences in wax molecular aggregation. The shear process affects the aggregation of wax molecules by destroying the stable structure of crude oil and inducing orientation and conformational transformation of wax molecules.
Article
Thermodynamics
Guanglin Jiang, Yu Liu, Qibin Li, Chao Liu
Summary: In this study, the thermal conductivity data of Octamethyltrisiloxane (MDM) and Hexamethyldisiloxane (MM) were measured using the transient hot wire method. A comparison between the present data and previously reported thermal conductivities was made, indicating good agreement. Additionally, a thermal conductivity model based on the modified Enskog theory was proposed. This study is of significance for the calculation and analysis of heat transfer in the organic Rankine cycle.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Review
Thermodynamics
Shuling Guo, Ankuo Zhang
Summary: Low-temperature biopreservation is commonly used for medication storage to prolong their shelf life. However, cryo-injury can occur during cryopreservation, making it crucial to find a way to achieve long-term biopreservation without causing harm. The optimal storage temperature for different biomaterials should be investigated to improve storage efficiency. This review discusses the mechanisms of cryo-injury and biopreservation, as well as the reasons for storing biological tissues at various temperature zones. It provides valuable insights for the development of biostorage technology.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2024)
Article
Thermodynamics
M. Mohsin Tanveer, Craig R. Bradshaw, Joe Orosz, Greg Kemp
Summary: This study investigates the optimal geometric parameters for a spool compressor using simulation models, and the results indicate that a eccentricity ratio of 0.75 and L/D ratios between 1-1.5 can maximize the volumetric and isentropic efficiencies.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2024)
Article
Thermodynamics
Kongkuai Ying, Zhenhua Jiang, Wenting Wu, Jinjian Chu, Shaoshuai Liu, Yinong Wu
Summary: The Stirling/pulse tube cryocooler (SPC) is a highly efficient and long-lasting cryocooler for space applications. It has the ability to adjust the inter-stage refrigeration capacity dynamically by controlling the Stirling displacer in the first stage. This paper proposes an SPC with a second-stage active phase shifter (APS) that can control the phase difference at the second-stage hot end in real time. The experimental results show that the SPC with the APS can provide refrigeration capacity at different temperatures, with a minimum temperature of 13.5K.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2024)
Article
Thermodynamics
Ligeng Li, Hua Tian, Kai Liu, Yibo Wu, Xuan Wang, Xingyu Liang, Gequn Shu
Summary: This study focuses on improving the performance of carbon dioxide refrigeration systems by introducing a multi-ejector design with three controllable ejectors. Experimental analysis shows that the system's performance can be significantly improved by adopting an optimum pressure control strategy under different operating conditions.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2024)
Article
Thermodynamics
Joseph Al Khoury, Rabih Al Haddad, Ghiwa Shakrina, Christelle Bou Malham, Haytham Sayah, Chakib Bouallou, Maroun Nemer
Summary: This study investigates two implementation methods for calculating refrigerant thermodynamic properties and compares their performance. The results show that the implicit fitting method significantly speeds up simulation time and offers greater flexibility for modeling complex energy systems.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2024)
Article
Thermodynamics
Mariella Mateo-Villanueva, Rodolfo Echarri
Summary: This article details three models of different complexity levels for predicting the cold production of a solar cooling device and compares their advantages and disadvantages. The results show that the transient model underestimates the cold generation, while the equilibrium model and universal model overestimate it. The transient model is a useful tool for analyzing the impact of different variables in a solar adsorption refrigeration system, while the simpler models can be used for preliminary design and feasibility studies.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2024)
Article
Thermodynamics
Amin M. Elsafi, Majid Bahrami
Summary: The novel spherical micro-absorbers offer high sorption capacity and surface-to-volume ratios, solving issues such as solution carryover and corrosion associated with conventional absorbers.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2024)
