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1.
Langmuir ; 40(1): 413-425, 2024 Jan 09.
Article in English | MEDLINE | ID: mdl-38133590

ABSTRACT

The adsorption of organic polymers onto the surface of graphene oxide is known to improve its dispersibility in cement-based materials. However, the mechanism of this improvement at the atomic level is not yet fully understood. In this study, we employ a combination of DFT static calculation and umbrella sampling to explore the reactivity of polymers and investigate the effects of varying amounts of phenyl groups on their adsorption capacity on the surface of graphene oxide. Quantitative analysis is utilized to study the structural reconstruction and charge transfer caused by polymers from multiple perspectives. The interfacial reaction between the polymer and graphene oxide surface is further clarified, indicating that the adsorption process is promoted by hydrogen bond interactions and π-π stacking effects. This study sheds light on the adsorption mechanism of polymer-graphene oxide systems and has important implications for the design of more effective graphene oxide dispersants at the atomic level.

2.
Inorg Chem ; 63(8): 3859-3869, 2024 Feb 26.
Article in English | MEDLINE | ID: mdl-38335061

ABSTRACT

During the PUREX process, the separation between U(VI) and Pu(IV) is achieved by reducing Pu(IV) to Pu(III), which is complicated and energy-consuming. To address this issue, we report here the first case of separation of U(VI) from Pu(IV) by o-phenanthroline diamide ligands under high acidity. Two new o-phenanthroline diamide ligands (1,10-phenanthroline-2,9-diyl)bis(indolin-1-ylmethanone) (L1) and (1,10-phenanthroline-2,9-diyl)bis((2-methylindolin-1-yl)methanone) (L2) were synthesized, which can effectively separate U(VI) from Pu(IV) even at 4 mol/L HNO3. The highest separation factor of U(VI) and Pu(IV) can reach over 1000, setting a new record for the separation of U(VI) from Pu(IV) under high acidity. Furthermore, extracted U(VI) can be easily recovered with water or dilute nitric acid, and the extraction performance remains stable even after 150 kGy gamma irradiation, which provides solid experimental support for potential engineering applications. The results of UV-vis titration and single-crystal X-ray diffraction measurements show that the 1:1 complex formed by L1 with U(VI) is more stable than all of the previously reported phenanthroline ligands, which reasonably reveals that the ligand L1 designed in this work has excellent affinity for U(VI). The findings of this work promise to contribute to the facilitation of the PUREX process by avoiding the use of reducing agents. It also provides new clues for designing ligands to achieve efficient separation between U(VI) and Pu(IV) at high acidity.

3.
J Environ Manage ; 353: 120283, 2024 Feb 27.
Article in English | MEDLINE | ID: mdl-38330842

ABSTRACT

The recovery of rare earth elements (REEs) including neodymium (Nd) and dysprosium (Dy) from NdFeB permanent magnets has become one of the main ways to solve the increased demand for rare earth. Herein, n-dodecyl phosphate (DPPA) was used for the first time as the adsorption functional group donor, sodium alginate as the substrate, and calcium chloride solution as the reactive solvent, a hybrid hydrogel adsorbent DPPA/CaALG was synthesized by sol-gel method for application in the adsorption and separation of Nd and Dy from the Co-Nd-Dy ternary system. SEM-EDS, and N2 adsorption-desorption analysis showed the successful preparation of DDPA/CaALG with mesoporous structure. Batch experiments showed the superiority of the hybrid hydrogel for the good selective adsorption of Nd and Dy, such as large adsorption capacity (Nd: 162.5 mg/g, Dy: 183.5 mg/g), and no adsorption for Co. FT-IR, XPS showed that PO and P-O groups are involved in the adsorption process of Nd and Dy as electron acceptors, where the ion exchange of P-OH is dominant. Furthermore, the chemical properties of ligands and complexes were analyzed by Density Functional Theory (DFT) calculations and revealed their adsorption behaviors as well as the competition between different metal ions.


Subject(s)
Metals, Rare Earth , Neodymium , Dysprosium , Hydrogels , Adsorption , Alginates , Spectroscopy, Fourier Transform Infrared , Phosphates
4.
Small ; : e2307304, 2023 Dec 06.
Article in English | MEDLINE | ID: mdl-38054780

ABSTRACT

The construction of heterojunction photocatalysts is an auspicious approach for enhancing the photocatalytic performance of wastewater treatment. Here, a novel CeO2 /Bi2 WO6 heterojunction is synthesized using an in situ liquid-phase method. The optimal 15% CeO2 /Bi2 WO6 (CBW-15) is found to have the highest photocatalytic activity, achieving a degradation efficiency of 99.21% for tetracycline (TC), 98.43% for Rhodamine B (RhB), and 94.03% for methylene blue (MB). The TC removal rate remained at 95.38% even after five cycles. Through active species capture experiments, •O2 - , h+ , and •OH are the main active substances for TC, RhB, and MB, respectively. The possible degradation pathways for TC are analyzed using liquid chromatography-mass spectrometry (LC-MS). The photoinduced charge transfer and possible degradation mechanisms are proposed through experimentation and density functional theory (DFT) calculations. Toxicity assessment experiments show a significant reduction in toxicity during the TC degradation process. This study uncovers the mechanism of photocatalytic degradation in CeO2 /Bi2 WO6 and provides new insights into toxicity assessment.

5.
Chemistry ; 29(54): e202301929, 2023 Sep 26.
Article in English | MEDLINE | ID: mdl-37429820

ABSTRACT

Moisture harvesters with favourable attributes such as easy synthetic availability and good processability as alternatives for atmospheric moisture harvesting (AWH) are desirable. This study reports a novel nonporous anionic coordination polymer (CP) of uranyl squarate with methyl viologen (MV2+ ) as charge balancing ions (named U-Squ-CP) which displays intriguing sequential water sorption/desorption behavior as the relative humidity (RH) changes gradually. The evaluation of AWH performance of U-Squ-CP shows that it can absorb water vapor under air atmosphere at a low RH of 20 % typical of the levels found in most dry regions of the world, and have good cycling durability, thus demonstrating the capability as a potential moisture harvester for AWH. To the authors' knowledge, this is the first report on non-porous organic ligand bridged CP materials for AWH. Moreover, a stepwise water-filling mechanism for the water sorption/desorption process is deciphered by comprehensive characterizations combining single-crystal diffraction, which provides a reasonable explanation for the special moisture harvesting behaviour of this non-porous crystalline material.

6.
Langmuir ; 39(19): 6812-6822, 2023 May 16.
Article in English | MEDLINE | ID: mdl-37146160

ABSTRACT

The deposition of corrosion products on the surface of the steel is a key step for understanding the generation of corrosion products. To clarify the molecular mechanism for corrosion product deposition, the reactive molecular dynamics were utilized to study the deposition process of ferric hydroxide (Fe(OH)3) on iron and passivation film substrates. It is shown that the deposition phenomenon mainly occurs on the iron surface, while the surface of the passivation film cannot adsorb Fe(OH)3. Further analysis indicates that the interaction between hydroxyl groups in γ-FeOOH and Fe(OH)3 is very weak, which is unfavorable to the deposition of Fe(OH)3. Moreover, the degree of ordered water in the two systems is affected slightly by deposition but the oxygen in water corrodes Fe(OH)3, breaking its Fe-O bonds, which is more obvious in the Fe system due to its instability. This work has revealed the nanoscale deposition process of corrosion products on the passivation film in a solution environment by reproducing the bonding and breaking of atoms at the molecular level, which is a case in point to the conclusion of the protection of steel bars by passivation film.

7.
Nanotechnology ; 35(3)2023 Nov 03.
Article in English | MEDLINE | ID: mdl-37848017

ABSTRACT

Cobalt carbides are emerging as promising materials for various magnetic and catalytic applications. However, exploring dedicated cobalt carbides with optimal catalytic properties via adjusting phase compositions remains a significant challenge. Herein, three different cobalt carbides, CoxC (Co2C-Co3C), Co2C-Co, and Co3C, were successfully prepared using a facile one-pot green method. The phase compositions of cobalt carbides could be easily controlled by varying the cobalt-based precursors and carbon sources. More remarkably, three different cobalt carbides could serve as reduction cocatalysts decorated CdS for improved hydrogen production under visible light. Intriguingly, the obtained Co3C/CdS nanocomposite displayed the highest photocatalytic hydrogen evolution activity among the three composites and superior photocatalytic stability. This work provides a fundamental approach to tuning the photocatalytic properties of cobalt carbides for energy conversion fields.

8.
Thromb J ; 21(1): 15, 2023 Feb 01.
Article in English | MEDLINE | ID: mdl-36726149

ABSTRACT

BACKGROUND: The optimal duration and choice of anticoagulant for the treatment of Peripherally inserted central catheters (PICC)-related upper extremity deep vein thrombosis (UEDVT) in cancer patients are still undetermined. OBJECTIVES: The aim of this study was to assess the efficacy and safety of rivaroxaban for the treatment of PICC-related UEDVT in cancer patients. METHODS: We conducted a retrospective cohort study including consecutive cancer patients for the management of acute symptomatic PICC-related UEDVT. The efficacy outcome of the study was the 180-day recurrence of any venous thromboembolism (VTE), while the safety outcome was the 180-day incidence of all bleeding events. The Kaplan‒Meier method was used to estimate the overall incidence. Hazard ratios (HRs) were obtained with a Cox proportional hazards model to estimate the risk of the outcome events. RESULTS: A total of 217 patients were included in the final analysis with a median age of 56 years old, 41.5% of whom had metastases. After the initial 3-5 days of nadroparin, patients received sequential anticoagulation, either with nadroparin (118 patients) or with rivaroxaban (99 patients). Four patients with recurrent VTE were observed (nadroparin, n = 2; rivaroxaban, n = 2). The 180-day cumulative VTE recurrence rates were 1.7% and 2.0% (p = 0.777) in patients receiving nadroparin and rivaroxaban, respectively. The overall bleeding rate at 180 days was 8.8%. Although no major bleeding events were observed, nineteen patients with clinically relevant nonmajor bleeding (CRNMB) were observed. The 180-day cumulative rate of CRNMB was 5.1% for nadroparin and 13.1% for rivaroxaban (HR = 3.303, 95% CI 1.149-9.497, p = 0.027). CONCLUSION: Our study supported the efficacy of rivaroxaban for treating PICC-related UEDVT in cancer patients. However, data on anticoagulation therapy for PICC-related UEDVT presented with a low risk of VTE recurrence and a relatively high risk of CRNMB bleeding events. Considering the risk-benefit ratio, further well-designed trials are required to optimize the drug selection and duration for the treatment of PICC-related UEDVT in cancer patients.

9.
Phys Chem Chem Phys ; 25(44): 30349-30360, 2023 Nov 15.
Article in English | MEDLINE | ID: mdl-37909263

ABSTRACT

Calcium ion, as an essential component in CASH, affects the aggregation and formation process of CASH, thereby influencing its microstructure and mechanical properties. However, the mechanism by which calcium ions affect the polymerization process of CASH is not yet fully understood. In this study, the effects of calcium ions on the polymerization process, coagulation state, and microstructure of CASH are investigated via molecular dynamics simulation. The results indicate that the presence of a trace amount of Ca2+ attracts oligomers towards the calcium-rich region, thus speeding up the polymerization to some extent, but as the Ca2+ content increases, more Ca2+ binds to the oxygen atoms in silica-oxygen tetrahedra and aluminum-oxygen tetrahedra, forming tight ion pairs and occupying the hydroxyl binding sites required for the polycondensation reaction. This inhibits the continuous aggregation of CASH gel and slows down the rate of polymerization. Additionally, Ca2+ attracts oxygen atoms from free water molecules and free OH-, forming Ca(OH)2 dispersed in the spatial structure, which hinders the formation of larger clusters. As a result, the higher the Ca ion content in the system, the lower the overall polymerization degree of the CASH gel, resulting in a decrease in the conversion of the Q1 dimer to Q2 and Q3 chain structures, a shorter average chain length, poorer overall connectivity, and a transition from large clusters in a better-aggregated state to dispersed small clusters. This study sheds light on the polymerization reaction mechanism of CASH gels.

10.
J Environ Manage ; 325(Pt B): 116424, 2023 Jan 01.
Article in English | MEDLINE | ID: mdl-36283167

ABSTRACT

The effective removal of radioactive strontium (especially 90Sr) from nuclear wastewater is crucial to environmental safety. Nevertheless, materials with excellent selectivity in Sr removal remain a challenge since the similarity with alkaline earth metal ions in the liquid phase. In this work, a novel titanium phosphate (TiP) aerogel was investigated for Sr(II) removal from the radioactive wastewater based on the sol-gel method and supercritical drying technique. The TiP aerogel has amorphous, three-dimensional and mesoporous structures with abundant phosphate groups, which was confirmed by X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), atomic force microscope (AFM) and Fourier transform infrared spectroscopy (FT-IR). The adsorbent exhibited high efficiency and selectivity for the removal of Sr(II) with an extensive distribution coefficient up to 4740.03 mL/g. The adsorption equilibrium reached within 10 min and the maximum adsorption capacity was 373.6 mg/g at pH 5. And the kinetics and thermodynamics data fitted well with the pseudo-second-order model and Langmuir model respectively. It can be attributed to the rapid trapping and slow intraparticle diffusion of Sr(II) inside the mesoporous channels of the TiP aerogel. Furthermore, TiP aerogel exhibited over 80% removal for 50 mg/L Sr2+ in real water systems (seawater, lake water and tap water). X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy revealed that strong ionic bonding formed during Sr(II) adsorption with the phosphate group on TiP aerogel. These results indicated that TiP aerogel is a promising high-capacity adsorbent for the effective and selective capture of Sr(II) from radioactive wastewater.


Subject(s)
Strontium , Water Pollutants, Chemical , Strontium/analysis , Wastewater/chemistry , Spectroscopy, Fourier Transform Infrared , Adsorption , Water Pollutants, Chemical/chemistry , Water/chemistry , Kinetics , Phosphates , Hydrogen-Ion Concentration
11.
Cancer Cell Int ; 22(1): 195, 2022 May 19.
Article in English | MEDLINE | ID: mdl-35590355

ABSTRACT

BACKGROUND: Arsenic trioxide (ATO) is highly effective in acute promyelocytic leukemia (APL) patients, but it fails to show satisfactory efficacy in other acute myeloid leukemia (AML) patients with non-APL subtypes. Different from the APL cells, most non-APL AML cells express low levels of the ATO transporter Aquaporin-9 (AQP9) protein, making them less sensitive to ATO treatment. Recently, we found that granulocyte colony stimulating factor (G-CSF) can upregulate the expression of AQP9. We hypothesized that the pretreatment with G-CSF may enhance the antitumor effect of ATO in non-APL AML cells. In addition, we aimed to elucidate the underlying mechanisms by which G-CSF upregulates the expression of AQP9. METHODS: Non-APL AML cell lines including THP-1 and HL-60 were pretreated with or without G-CSF (100 ng/ml) for 24 h, followed by the treatment with ATO (2 µM) for 48 h. Cell morphology was observed under the microscope after Wright-Giemsa staining. Flow cytometry was performed to evaluate the cell apoptosis levels. The intracellular concentrations of ATO were determined by atomic fluorescence spectrometry. The mRNA and protein expression were respectively measured by quantitative reverse transcription PCR (RT-qPCR) and western blotting. Target genes were knocked down by transfection with small interfering RNA (siRNA), or overexpressed by transfection with overexpression plasmids. The cell line derived xenograft mouse model was established to confirm the results of the in vitro experiments. RESULTS: Compared with using ATO alone, the combination of G-CSF with ATO induced the cell apoptosis more dramatically. G-CSF upregulated the expression of AQP9 and enhanced the intracellular concentrations of ATO in AML cells. When AQP9 was overexpressed, it markedly enhanced the cytotoxic activity of ATO. On the other hand, when AQP9 was knocked down, it profoundly attenuated the combinational effect. Moreover, we found that the upregulation of AQP9 by G-CSF depends on the transcription factor CCAAT enhancer binding protein beta (CEBPB). We also demonstrated that the combination of G-CSF and ATO significantly inhibited tumor growth in the xenograft mouse model. CONCLUSIONS: The combination of G-CSF and ATO may be a potential therapeutic strategy for AML patients.

12.
Langmuir ; 38(37): 11337-11345, 2022 Sep 20.
Article in English | MEDLINE | ID: mdl-36063092

ABSTRACT

When metakaolin (MK) is alkalized with an alkaline activator, it depolymerizes under the action of the alkali. However, the process of MK alkalinization is still unrevealed. Here, we supplied a molecular insight into the process of MK alkalinization through reaction molecular dynamics (MD) simulation. The structure, dynamics, and process of MK alkalinization are systematically investigated. The results showed that the layered structure of MK was destroyed and the silicates in MK were dissolved by sodium hydroxide solution during the alkalinization reaction of MK. The aluminates in MK are not dissolved, indicating that aluminates are more stable than silicates. Moreover, the equilibrium structures of MK with H2O and MK with NaOH solution show that only when both sodium hydroxide and water are involved in the alkalinization reaction, the silicates in MK undergo depolymerization. Also, the observed final state of MK alkalinization can be recognized as the precursor of alkali-activated materials (AAMs).

13.
Inorg Chem ; 61(1): 302-316, 2022 Jan 10.
Article in English | MEDLINE | ID: mdl-34908402

ABSTRACT

The electron-rich squarate ion (C4O42-, SA2-) possesses electronic delocalization over the entire molecule and good redox activity, and the functionalization of metal-organic complexes with the SA2- group is desirable. In this work, a mixed-ligand method is used to construct novel uranyl squarate coordination polymers utilizing 4,4'-bipyridine (bpy), 4,4'-bipyridine-N,N'-dioxide (bpydo), 1,10-phenanthroline (phen), 4,4'-vinylenedipyridine (vidpy), and in situ formed oxalate (OA2-) as ancillary ligands. Seven mixed-ligand uranyl compounds, [(UO2)(OH)(SA)](Hbpy) (1), [(UO2)(H2O)(SA)2](H2bpy) (2), (UO2)(H2O)(SA)(bpydo)·2H2O (3), (UO2)(H2O)(SA)(phen)·H2O (4), (UO2)(OH)(SA)0.5(phen)·H2O (5), [(UO2)(SA)(OA)0.5](Hphen) (6), and [(UO2)(SA)(OA)0.5](Hvidpy) (7), with varying crystal structures were synthesized under hydrothermal conditions. Compound 1, together with bpy molecules filling in the interlayer space as template agents, has a two-dimensional (2D) network structure, while 2 gives a one-dimensional (1D) chain based on mononuclear uranium units. Compound 3 shows a neutral 2D network through the combined linkage of SA2- and bpydo. Both 4 and 5 have a similar chain-like structure due to the capping effect of phen motifs, while phen molecules in 6 act as templating agents after protonation. Similar to 6, compound 7 has a "sandwich-like" structure in which the Hvidpy motifs locate in the voids of layers of 2D uranyl-squarate networks. The redox properties of typical mixed-ligand uranyl-squarate compounds, 1, 4, and 5 with high phase purity, are characterized using cyclic voltammetry. All three of these uranyl coordination compounds show anode peaks (Ea) at 0.777, 0.804, and 0.760 V, respectively, which correspond to the oxidation process of SA2- → SA. Meanwhile, cathodic peaks (Ec) at -0.328, -0.315, and -0.323 V corresponding to the reduction process of U(VI) → U(V) are also observed. The results reveal that all three of these uranyl coordination compounds show good redox activity and, most importantly, the interplay between two different redox-active motifs of SA2- organic linker and uranyl node. This work enriches the library of redox-active uranyl compounds and provides a feasible mixed-ligand method for regulating the synthesis of functional actinide compounds.

14.
Phys Chem Chem Phys ; 24(11): 6973-6987, 2022 Mar 16.
Article in English | MEDLINE | ID: mdl-35254351

ABSTRACT

The application of supplementary cementitious materials (SCMs) in concrete can improve its durability in the marine environment. Calcium alumino silicate hydrate (CASH) is the main hydration product of SCMs; however, to date, the mechanism of the wetting discrepancy in CASH with different Al/Si ratios has not been revealed at the molecular scale. Herein, the molecular dynamics simulation method was used to study the wettability of water nanodroplets on the surface of CASH substrates with different Al/Si ratios, aiming to reveal the influence of CASH gel with different Al contents on the wettability of water molecules. The simulation results suggested that the CASH interface with a high Al/Si ratio has better wettability for nanodroplets. The microcosmic analysis showed that the interaction between particles and the CASH substrate is affected by the Al content. The electronegativity of the CASH substrate increases due to the substitution of Al-O tetrahedrons, which makes it stronger to solidify Ca ions on its surface and easier to form hydrogen bonds with water molecules in a nanodroplet. The orientation distribution of water molecules further revealed the source of the force of the CASH substrate on nanodroplets at the atomic level. The analysis of the dynamic properties showed that the H-bonds between CASH substrate with a high Al/Si ratio and water molecules are more stable, and thus the nanodroplets have better stability on the surface of CASH.

15.
Int J Mol Sci ; 23(19)2022 Sep 22.
Article in English | MEDLINE | ID: mdl-36232457

ABSTRACT

Drought stress at jointing-booting directly affects plant growth and productivity in rice. Limited by natural factors, the jointing and booting stages of short-growth-period rice varieties are highly overlapped in high-latitude areas, which are more sensitive to water deficit. However, little is known about the dry matter translocation in rice and the strategies of starch synthesis and filling of superior and inferior grains under different drought stress was unclear. In this study, the rice plants were subjected to three degrees of drought stress (-10 kPa, -25 kPa, -40 kPa) for 15 days during the jointing-booting stage; we investigated dry matter accumulation and translocation, grain filling and enzyme activities to starch synthesis of superior and inferior grains in rice with overlapping growth stages from 2016 to 2017. The results showed that drought stress significantly reduced dry matter accumulation in the stems and leaves. Mild and moderate drought increased dry matter translocation efficiency. However, severe drought stress largely limited the dry matter accumulation and translocation. A large amount of dry matter remains in vegetative organs under severe drought stress. The high content in NSC in stem and sheath plays a key role in resisting drought stress. The drought stress at jointing-booting directly caused a change in the grain filling strategy. Under moderate and severe drought, the grain-filling active period of the superior grains was shortened to complete the necessary reproductive growth. The grain-filling active period of the inferior grains was significantly prolonged to avoid a decrease in grain yield. The significant decrease in the grain-filling rate of the superior and inferior grains caused a reduction in the thousand-grain weight. In particular, the influence of the grain-filling rate of inferior grains on the thousand-grain weight was more significant. Drought stress changed the starch synthesis strategies of the superior and inferior grains. Soluble starch synthase and starch branching enzyme activities of inferior grains increased significantly under drought stress. GBSS activity was not sensitive to drought stress. Therefore, amylose content was decreased and amylopectin synthesis was enhanced under drought stress, especially in inferior grains.


Subject(s)
1,4-alpha-Glucan Branching Enzyme , Oryza , Starch Synthase , Amylopectin , Amylose , Dehydration , Edible Grain , Starch
16.
J Environ Manage ; 319: 115718, 2022 Oct 01.
Article in English | MEDLINE | ID: mdl-35868183

ABSTRACT

Effective and efficient disposal of radioactive pollution has been crucial for responding to unexpected nuclear accidents and guaranteeing the sustainable development of nuclear energy. In this study, a kind of porous zirconium phosphate was synthesized with a sol-gel process followed by a post-synthesis modification to remove the radioactive Sr2+ from wastewater. The prepared materials were characterized by different technologies including FT-IR, SEM-EDS, XRD and XPS, and then the adsorption performance was evaluated in batch and column modes. Experimental results suggested that the porous zirconium phosphate adsorbent was successfully prepared with Na+ dispersed in the channels for exchange. It inherited the excellent properties of zirconium dioxide aerogel and exhibited mesoporous structure and large specific surface area. Compared with traditional zirconium phosphate, the adsorption kinetics and the adsorption capacity were improved simultaneously. Especially, it showed excellent selectivity towards Sr2+ among different cations, and even could remove the low-level Sr2+ from natural seawater efficiently, which powerfully demonstrated that the prepared material could be applied in the treatment of practical wastewater. Spectra studies uncovered that the adsorption activities were dominated by the ion exchange mechanism between external Sr2+ and interlaminar Na+ or H+. In conclusion, this paper not only reports a novel synthesis strategy for the acquisition of porous zirconium phosphate, but also presents a promising adsorbent for the Sr2+ removal.


Subject(s)
Wastewater , Water Pollutants, Chemical , Adsorption , Hydrogen-Ion Concentration , Kinetics , Phosphates/chemistry , Porosity , Spectroscopy, Fourier Transform Infrared , Strontium , Water Pollutants, Chemical/chemistry , Zirconium/chemistry
17.
Phys Chem Chem Phys ; 23(12): 7449-7461, 2021 Mar 28.
Article in English | MEDLINE | ID: mdl-33876105

ABSTRACT

Due to the hydrophilic nature of concrete, moisture and corrosive ions adsorbed on its surface pose a severe challenge to the durability of concrete structures; therefore, investigating the wettability of a concrete surface is an indispensable prerequisite for designing durable and sustainable concrete. This paper utilizes molecular dynamics to simulate the concentration-induced wettability alteration of nanoscale NaCl droplets on a CSH surface, and verifies the feasibility and rationality of predicting the contact angle of a droplet on the CSH surface based on the surface tension. Results suggest that the wetting ability of droplets on the CSH surface is weakened with the increase of the NaCl mass fraction. Microscopic analysis reveals that water molecules clustered around Na+ and Cl- ions to form an ion hydration shell (Na+-Ow and Cl--Hw pairs); the binding energy barrier of these ion pairs is much larger than the dissociation energy barrier, which enhances the associative ability of the NaCl droplets. The particles on the CSH surface attract Na+ and Cl- ions by forming Oh(Os)-Na+ and Ca(Ho)-Cl- connections with droplets, which further weakens the spreading ability of water molecules on the CSH surface.

18.
Plant Mol Biol ; 104(1-2): 67-79, 2020 Sep.
Article in English | MEDLINE | ID: mdl-32621165

ABSTRACT

Acetylation and deacetylation of histones are important for regulating a series of biological processes in plants. Histone deacetylases (HDACs) control the histone deacetylation that plays an important role in plant response to abiotic stress. In our study, we show the evidence that GhHDT4D (a member of the HD2 subfamily of HDACs) is involved in cotton (Gossypium hirsutum) response to drought stress. Overexpression of GhHDT4D in Arabidopsis increased plant tolerance to drought, whereas silencing GhHDT4D in cotton resulted in plant sensitivity to drought. Simultaneously, the H3K9 acetylation level was altered in the GhHDT4D silenced cotton, compared with the controls. Further study revealed that GhHDT4D suppressed the transcription of GhWRKY33, which plays a negative role in cotton defense to drought, by reducing its H3K9 acetylation level. The expressions of the stress-related genes, such as GhDREB2A, GhDREB2C, GhSOS2, GhRD20-1, GhRD20-2 and GhRD29A, were significantly decreased in the GhHDT4D silenced cotton, but increased in the GhWRKY33 silenced cotton. Given these data together, our findings suggested that GhHDT4D may enhance drought tolerance by suppressing the expression of GhWRKY33, thereby activating the downstream drought response genes in cotton.


Subject(s)
Droughts , Gossypium/metabolism , Histone Deacetylases/metabolism , Stress, Physiological/physiology , Acetylation , Arabidopsis/genetics , Arabidopsis/metabolism , Arabidopsis Proteins/genetics , Arabidopsis Proteins/metabolism , Gene Expression Regulation, Plant , Gene Silencing , Gossypium/genetics , Histone Deacetylases/genetics , Histones/genetics , Histones/metabolism , Phylogeny , Plants, Genetically Modified , Promoter Regions, Genetic , Stress, Physiological/genetics , Transcriptome
19.
BMC Plant Biol ; 20(1): 217, 2020 May 14.
Article in English | MEDLINE | ID: mdl-32410659

ABSTRACT

BACKGROUND: Mitogen-activated protein kinase kinase kinases (MAPKKKs) are significant components in the MAPK signal pathway and play essential roles in regulating plants against drought stress. To explore MAPKKK gene family functioning in cotton response and resistance to drought stress, we conducted a systematic analysis of GhMAPKKKs. RESULTS: In this study, 157 nonredundant GhMAPKKKs (including 87 RAFs, 46 MEKKs and 24 ZIKs) were identified in cotton (Gossypium hirsutum). These GhMAPKKK genes are unevenly distributed on 26 chromosomes, and segmental duplication is the major way for the enlargement of MAPKKK family. Furthermore, members within the same subfamily share a similar gene structure and motif composition. A lot of cis-elements relevant to plant growth and response to stresses are distributed in promoter regions of GhMAPKKKs. Additionally, these GhMAPKKKs show differential expression patterns in cotton tissues. The transcription levels of most genes were markedly altered in cotton under heat, cold and PEG treatments, while the expressions of some GhMAPKKKs were induced in cotton under drought stress. Among these drought-induced genes, we selected GhRAF4 and GhMEKK12 for further functional characterization by virus-induced gene silencing (VIGS) method. The experimental results indicated that the gene-silenced cotton displayed decreased tolerance to drought stress. Malondialdehyde (MDA) content was higher, but proline accumulation, relative leaf water content and activities of superoxide dismutase (SOD) and peroxidase (POD) were lower in the gene-silenced cotton, compared with those in the controls, under drought stress. CONCLUSION: Collectively, a systematic survey of gene structure, chromosomal location, motif composition and evolutionary relationship of MAPKKKs were performed in upland cotton (Gossypium hirsutum). The following expression and functional study showed that some of them take important parts in cotton drought tolerance. Thus, the data presented here may provide a foundation for further investigating the roles of GhMAPKKKs in cotton response and resistance to drought stress.


Subject(s)
Droughts , Gene Expression Regulation, Plant , Gossypium/physiology , MAP Kinase Kinase Kinases/genetics , Multigene Family , Plant Proteins/genetics , Gossypium/genetics , MAP Kinase Kinase Kinases/metabolism , Plant Proteins/metabolism , Stress, Physiological/genetics
20.
Antonie Van Leeuwenhoek ; 113(2): 293-301, 2020 Feb.
Article in English | MEDLINE | ID: mdl-31583494

ABSTRACT

A Gram-stain negative, aerobic, non-flagellated, non-gliding, rod-shaped bacterium, designated strain YLY04T, was isolated from the gut microflora of a sea bass (Dicentrarchus labrax L.) collected from the coast of Yuanyao Wharf, Weihai, China. Growth was found to occur at pH 6.0-9.0 (optimum, 7.0-8.0), 4-37 °C (optimum, 28-30 °C) in the presence of 0-11.0% (w/v) NaCl (optimum, 3.0-4.0%). Phylogenetic analysis based on 16S rRNA gene sequences indicated that strain YLY04T is closely related to Pelagivirga sediminicola BH-SD19T and Roseovarius antarcticus M-S13-148T. Strain YLY04T contains ubiquinone-10 as the sole respiratory quinone and summed feature 8 (C18:1ω7c and/or C18:1ω6c), cyclo-C19:0ω8c, C16:0 and 11-methyl-C18:1ω7c as the major fatty acids. The polar lipids of strain YLY04T were found to consist of diphosphatidylglycerol, phosphatidylglycerol, phosphatidylcholine, an unidentified aminolipid, an unidentified phospholipid and three unidentified lipids. The DNA G+C content was determined to be 62.7 mol%. The phenotypic, chemotaxonomic and phylogenetic properties, and genome analysis, indicated that strain YLY04T represents a novel species within the genus Pelagivirga, for which the name Pelagivirga dicentrarchi sp. nov. is proposed. The type strain is YLY04T (= MCCC 1H00334T = KCTC 62452T).


Subject(s)
Bass/microbiology , Fatty Acids/metabolism , Rhodobacteraceae/genetics , Animals , Bacterial Typing Techniques , Base Composition , Bass/genetics , DNA, Bacterial/genetics , Gastrointestinal Microbiome , Genotype , Phospholipids/metabolism , Phylogeny , RNA, Ribosomal, 16S/genetics , Rhodobacteraceae/classification , Sequence Analysis, DNA
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