BIOMASS & BIOENERGY
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2026
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IF 7
Fang Xu,Mingjun Liu,Wenxiao Wang,Mohan Zhao,Rui Zhang,Shuang Wu,Shuo Pan,Jingru Bai,Qing Wang
The synergistic mechanism of lignin and PS was investigated at multiple scales. • The addition of PS effectively improved the quality of bio-oil derived from lignin. • The addition of PS promoted C-C bond cleavage while suppressing C-O bond cleavage. • The synergistic effect of lignin and PS significantly inhibited secondary reactions. The co-pyrolysis of lignin with waste plastics serves as an effective approach for both upgrading lignin-derived oil and mitigating white pollution. In this study, the synergistic mechanism of lignin and polystyrene (PS) co-pyrolysis was comprehensively explored through a combination of experiments, ReaxFF-MD simulations, and kinetic analysis. TG analysis revealed a notable interaction between lignin and PS during co-pyrolysis, which facilitated the release of volatiles. Both Py-GC/MS and ReaxFF-MD findings demonstrated that the introduction of PS significantly improved oil quality, facilitating the production of non-oxygenated compounds. ReaxFF-MD simulations further elucidated the role of synergy in oil production and chemical bond evolution. The findings indicated that PS donated abundant active radicals that promoted the rupture of C-C bonds while suppressing the rupture of C-O bonds, guiding the reaction pathway toward the formation of oil, especially non-oxygenated oil. Moreover, PS further stabilized oil through radical stabilization effects, suppressing the secondary reactions. Kinetic analysis indicated that lignin and PS displayed positive synergy during co-pyrolysis, greatly reducing the apparent activation energy. This study provides theoretical guidance for the preparation of high quality oil via lignin/plastics co-pyrolysis.
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产品关联
DOI
高影响因子
Materials Today Communications
·
2025
·
IF 4.5
Guoqing Wang,Yuyan Zhang,Juan Li,Jiang Zhao,Chenbo Ma,Gai Zhao
This study investigates the tribological behavior of aluminum alloy and micro-arc oxidation (MAO)-treated aluminum alloy under different environmental conditions using a combination of experimental friction tests and molecular dynamics (MD) simulations. The MAO process was applied to the aluminum alloy to form a protective alumina (Al 2 O 3 ) coating, revealed that MAO treatment significantly reduces the friction coefficient and wear rate of the aluminum alloy across dry, water, and NaCl solution environments. Scanning electron microscopy (SEM) images showed that MAO-treated samples exhibited improved wear resistance compared to untreated samples, with reduced wear depths and widths in all tested media. MD simulations further elucidated the friction-reducing mechanisms, showing that the alumina layer on MAO-treated surfaces reduces interface temperatures by mitigating frictional heat generation and enhancing lubrication effects in aqueous solutions. These findings underscore the potential of MAO as a viable surface treatment technique for enhancing the durability and performance stability of aluminum alloy components in various industrial applications.
研究领域:
材料科学
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机械⼯程
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DOI
高影响因子
JOURNAL OF PHYSICAL CHEMISTRY B
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2015
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IF 3.302
Yuneng Shen,Tianmin Wu,Bo Jiang,Ganghua Deng,Jiebo Li,Hailong Chen,Xunmin Guo,Chuanqi Ge,Yajing Chen,Jieya Hong,Xueming Yang,Kaijun Yuan,Wei Zhuang,Junrong Zheng
In this work, MD simulations with two different force fields, vibrational energy relaxation and resonant energy transfer experiments, and neutron scattering data are used to investigate ion pairing and clustering in a series of GdmSCN aqueous solutions. The MD simulations reproduce the major features of neutron scattering experimental data very well. Although no information about ion pairing or clustering can be obtained from the neutron scattering data, MD calculations clearly demonstrate that substantial amounts of ion pairs and small ion clusters (subnanometers to a few nanometers) do exist in the solutions of concentrations 0.5 M*, 3 M*, and 5 M* (M* denotes mole of GdmSCN per 55.55 mole of water). Vibrational relaxation experiments suggest that significant amounts of ion pairs form in the solutions. Experiments measuring the resonant energy transfers among the thiocyanate anions in the solutions suggest that the ions form clusters and in the clusters the average anion distance is 5.6 Å (5.4 Å) in the 3 M* (5 M*) Gdm–DSCN/D2O solution.
研究领域:
物理化学
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化学物理
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溶液化学
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分子动力学
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光谱学
✓ 已验证
DOI
高影响因子
LANGMUIR
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2026
·
IF 4.4
Wang Jie,Hu Yang,Lyu Yingpei,Lyu Chunhui,Wang Lijuan,Hou Shijia
Dust explosions in biomass processing motivate the development
of eco-friendly foam dust suppressants. This work formulates foams
comprising zwitterionic surfactants, bio-based polymers (CMC, SA),
and SiO 2 nanoparticles and correlates macroscopic wetting,
drainage, and dust penetration with molecular dynamics simulations.
CMC/OA-12 and SA/BS-12 show the lowest contact angles, the longest
foam half-life, and improved pine dust penetration relative to surfactant-only
foams. SiO 2 (0.3 wt %) maximizes half-life via a Pickering-type
mechanism, whereas higher loadings promote agglomeration and reduce
foam stability. MD simulations indicate strong electrostatic and hydrogen-bonding
interactions among polymers, surfactants, and cellulose surfaces,
thereby rationalizing enhanced film thickness and water retention.
✓ 已验证
DOI
高影响因子
LWT-FOOD SCIENCE AND TECHNOLOGY
·
2019
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IF 3.714
Dan Zhou,Qinlong Shi,Jiangbo Pan,Min Liu,Yi Long,Fahuan Ge
ion In this study, the combination of supercritical fluid extraction and molecular distillation (SFE-MD) was used to improve the quality of camellia oil. A series of important process parameters were investigated to obtain high quality camellia oil. Compared with the camellia oil produced by supercritical fluid extraction (SFE), the acid value of camellia oil obtained by SFE-MD was significantly decreased to 0.63 ± 0.01 from 2.93 ± 0.01 mg KOH/g oil, without any change of their fatty acid compositions. Furthermore, unsaponifiable matters of camellia oil such as γ-tocopherol, β-sitosterol and squalene could be effectively preserved and there were no residual harmful substances. The technology provided in this study is effective, economical and environment-friendly and could be replicated in an industrial scale.
研究领域:
食品科学
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化学工程
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植物提取
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产品关联
DOI
高影响因子
LANGMUIR
·
2023
·
IF 3.9
Chen Li,Yan Xiong,Lei Zhao,Haiqin Wan,Jun Li,Shenwen Fang,Meng Wang,Ming Duan,Jintian Ren,Yi Xiao
Experiment evaluation and mechanism analysis of separation performance are crucial for oily wastewater treatment. In this work, a fluorinated superhydrophobic/superoleophilic (F-SHPB/SOPL) surface was fabricated on a steel mesh substrate by double depositions of SiO2–TiO2 nanoparticles for high-roughness improvement and composite modification of fluorine-alkyl groups for low-energy achievement. Measurements of SEM, XPS, FTIR, laser scanning confocal microscope (LSCM), and excitation–emission matrix (EEM) were carried out for surface property characterization. The oil–water separation performances at the prepared F-SHPB/SOPL surface were investigated from experimental and simulation aspects. Separation tests, flux tests, and anti-contamination tests were performed by experimental methods. The results indicated that the surface showed excellent separation efficiencies (>99.2%) for oil–water mixture and oil-in-water emulsion, high permeate flux (>3000 L·m–2·h–1) for organic oils, and perfect anti-pollution/self-cleaning capacity for liquid and solid contaminations. The interaction energies and interaction distances were measured by ab initio molecular dynamics simulation (AIMD) simulations. With lower interaction energy (Eoil = −456.52∼−1044.22 eV) than that of water molecules (Ewater = −172.73 eV) and shorter distance (Doil = 4.42∼5.13 Å) than that of water molecules (Dwater = 11.49 Å), oil molecules showed higher interaction stability than water molecules on the F-SHPB/SOPL surface. The calculation revealed the essence of the oil–water separation phenomenon. This work not only proposes the fabrication methodology of the SHPB/SOPL material but also elucidates the intermolecular interaction for oil–water separation. The results can provide a fundamental basis for separation operation and removal treatment in industrial and domestic applications.
研究领域:
材料科学
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环境工程
·
化学工程
✓ 已验证
产品关联
DOI
PubMed
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2023
·
IF 4.7
Ke-Feng Yan,Jian-Yu Zhao,Hao Chen,Xiao-Sen Li,Chun-Gang Xu,Zhao-Yang Chen,Yu Zhang,Yi Wang,Jing-Chun Feng,Yi-Song Yu
A fundamental understanding of the hydration mechanism of salt ions on the methane hydrate formation would be beneficial for the interpretation of the reservoir formation mechanism and the development and utilization of natural gas hydrate . In this work, the hydration of salt ions (Na + and Cl - ) on the methane hydrate formation is investigated using experiments, quantum mechanics (QM) calculations and molecular dynamics (MD) simulations. The results show the salts ions firstly influence the orientation of the H 2 O molecules and then influence the OH symmetrical stretching vibrations by impacting the tetrahedral arrangement of H 2 O molecules after attaching the hydration-shell layers. The coupling process of the hydration and the mass transfer of salt ions influence the methane hydrate formation.
研究领域:
化学
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能源科学
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产品关联
DOI
高影响因子
Materials Today Communications
·
2024
·
IF 3.7
Xianze Meng,Qianru Zhang,Xuantong Lv,Jiabo Chen,Yingzi Peng,Pengxuan Dong,Qingqing Sun
The corrosion inhibition performance of three amino acids, namely L-Phenylalanine (Phe), L-Methionine (Met) and L-Histidine (His) on 7150 Al alloy in 0.1 M HCl + 1 M NaCl solution was investigated by using electrochemical impedance spectroscopy (EIS), cyclic polarization, DFT and MD simulations. Electrochemical results indicate that all the studied amino acid inhibitors are cathodic type, and the inhibition efficiency follows the following order under all studied temperatures (25, 35 and 45 ℃): His > Met > Phe. A strong correlation between corrosion inhibition efficiency and DFT parameters is not evident, but the adsorption sites (N and O of NH 2 -COOH-, S atom of Met and two N atoms in the imidazolyl ring of His) can be determined by Fukui indices and Mulliken charges of the local atoms. In addition, MD simulations indicate that corrosion inhibition efficiency increases with the decreasing of adsorption energy.
研究领域:
材料科学
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电化学
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理论计算
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产品关联
DOI
高影响因子
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2024
·
IF 4.9
Jiaqi He,Sang Xiong,Huijian Li
In this study, a lubricant was synthesized using water-based hybrid nanofluid containing graphene oxide (GO) and MoS 2 nanoparticles. Pin-on-disk tribology tests and molecular dynamics (MD) simulations under humid environment were conducted. It was discovered that the GO-MoS 2 hybrid nanofluid, at the optimal concentration combination (0.3 wt% GO + 0.1 wt% MoS 2 ), demonstrated a notably enhanced synergistic lubrication effect, resulting in a reduction of approximately 14.6 % in the average friction coefficient and 14.4 % in the wear rate when compared to the single nanofluid. Through interfacial tribochemical analysis, a protective polycrystalline tribofilm in the thickness of about 18.6 nm was formed on metal surface, consisting of ultra-fine GO, MoS 2 crystals and amorphous substances derived from the organic matters of nanofluids. Besides, from humid-environmental MD simulation results, there were lower friction force, normal force and peak temperature values in MD model containing both GO and MoS 2 nanosheets, meanwhile the lattice mismatch between different nanosheets led to high interlamellar repulsion, further mitigating the pressure and friction. By analyzing the absorption behavior of dispersant molecules, sodium dodecylbenzene sulfonate and triethanolamine molecules partially transferred from nanosheets to Fe surface. Based on the experiment and humid-environmental MD simulation results, the excellent tribological behavior of nanofluid was attributed to the polishing, mending, interlayer sliding effect of nanoparticles and the tribofilm induced by interfacial tribochemistry.
研究领域:
材料科学
·
计算模拟
·
摩擦学
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产品关联
DOI
高影响因子
JOURNAL OF MEMBRANE SCIENCE
·
2025
·
IF 9
Haojie Zeng,Qi Wang,Feiyun Sun,Dingyu Xing
Although the Janus membrane has been widely used in membrane distillation (MD) and photothermal membrane distillation (PMD), the mass and heat transfer mechanisms are still unclear. This study constructed and verified a numerical model based on the MXene based membranes and revealed that the thermal conductivity of the hydrophilic layer has a negligible effect on MD performance. The highly hydrophilic MXene membrane demonstrated superior suitability for low feed temperature, exhibiting a rapid decrease in simulated diffusion coefficient from 2.59 × 10 −5 m 2 /s to 1.68 × 10 −5 m 2 /s between 303.2 K and 309.7 K. In contrast, the MX-CNT membrane showed a linear increase from 2.18 × 10 −5 m 2 /s at 303 K to 2.67 × 10 −5 m 2 /s at 333 K. A mass transfer mechanism was proposed wherein water molecules transport to the hydrophilic/hydrophobic interface, with the effective evaporation area decreasing as temperature rises. The temperature polarization coefficient (TPC) under low-temperature PMD conditions was significantly higher than in conventional MD. The TPC can be significantly affected by the diffusion coefficient of the membrane. This work provides critical insights into Janus membrane transport mechanisms, which with great significance to its development.
研究领域:
膜科学
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热工学
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水处理技术
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材料科学
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传热传质
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产品关联
DOI
高影响因子
JOURNAL OF HAZARDOUS MATERIALS
·
2021
·
IF 10.588
Jun Li,Yan Xiong,Haiqin Wan,Jie Chen,Shenwen Fang,Xiaoqing Song,Rui Li,Ming Duan,Ruiqi Hu
The adsorption performances on graphitic carbon nitride (g-C 3 N 4 ) surface were investigated for organic dye pollutants by both experimental and calculation methods. For experimental investigation, adsorption thermodynamics and kinetics results were in-situ obtained and evaluated. With Δ G MB + = − 31.78 < Δ G MO − = − 17.38 kJ mol − 1 by Langmuir modeling , g-C 3 N 4 showed superior adsorption spontaneity of MB + >MO - . With linear and exponential modeling, g - C 3 N 4 showed only adsorption process for MB + but both diffusion and adsorption processes for MO - . For simulation insight, all MB + molecules but only parts of MO - molecules were inclined to orient in parallel position at g-C 3 N 4 surface after optimization during low concentration. And both MB + and MO - molecules were inclined to orient in perpendicular position at g-C 3 N 4 surface after optimization during high concentration. Combined with experimental and calculation results, a molecular-orientation and force-dominance mechanism adsorption model are proposed to explain the surface interaction processes between dyes and g-C 3 N 4 . Electrostatic interaction and π-π stacking interaction were revealed to dominate for MB + adsorption, and π-π stacking interaction and van der Waals force were revealed to dominate for MO - adsorption. This work obtained ‘localized’ interfacial information and elucidated in-situ intermolecular interactions at g-C 3 N 4 interface, which can provide fundamental basis for operation removal of organic dye pollutants by g-C 3 N 4 .
研究领域:
环境科学
·
材料科学
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产品关联
DOI
PubMed
高影响因子
ACS Omega
·
2023
·
IF 4.1
Jinghui Xu,Lianyi Zhu
Copyrolysis is a potential method for the collaborative disposal of biomass and plastics. There is an interaction between biomass and plastics during copyrolysis. In this work, a combination of ReaxFF-MD simulation and experimental validation was used to investigate the pyrolysis reaction process of the biomass and plastic, observing the evolution of free radicals at the molecular level and exploring the distribution of pyrolysis products. TG-MS results show that reaction temperature ranges for cellulose and PVC are 296–400 and 267–480 °C, respectively. HCl is the main product of PVC pyrolysis, and mixing with cellulose will reduce the yield of HCl. The ReaxFF method was used to model the pyrolysis of cellulose and PVC. The modeling temperature is much higher than the real reaction temperature, which is attributed to the time scale of picoseconds of ReaxFF-MD modeling. Modeling results show that the yield of HCl of the cellulose/PVC mixture is obviously lower than that of pure PVC. When mixed with cellulose, the HCl release is largely inhibited and more chlorine elements are retained in the pyrolysis hydrocarbon fraction or solid products.
研究领域:
能源与燃料化学
·
环境科学
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产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）