Systematically Study the Tensile and Compressive Behaviors of Diamond-like Carbon.

It is important to understand the mechanical properties of diamond-like carbon (DLC) for use not only in frictionand wear-resistant coatings, but also in vibration reduction and damping increase at the layer interfaces. However, the mechanical properties of DLC are influenced by the working temperature and its density, and the applications of DLC as coatings are limited. In this work, we systematically studied the deformation behaviors of DLC under different temperatures and densities using compression and tensile testing of DLC by molecular dynamics (MD) methods. In our simulation results, the values of tensile stress and compressive stress decreased and tensile strain and compressive strain increased as the temperature increased from 300 K to 900 K during both tensile and compressive processes, indicating that the tensile stress and tensile strain depend on the temperature. During the tensile simulation, Young's modulus of DLC models with different densities had a different sensitivity to the increase in temperature, and the DLC model with a high density was more sensitive than that with a low density, which was not seen in the compression process. We conclude that the Csp3-Csp2 transition leads to tensile deformation, while the Csp2-Csp3 transition and relative slip dominate compressive deformation.

Synthesis of RGO/Cu@ FeAl2O4 Composites and Its Applications in Electromagnetic Microwave Absorption Coatings.

In order to satisfy the requirements of wide frequency bands, the lightweight and strong absorption for the electromagnetic wave absorbing materials, a uniform mixture of FeAl2O4 with RGO/Cu (reduction graphene oxide, RGO) was obtained by the mechanical mixing method, and composite coating was obtained by plasma spraying. The addition of RGO/Cu into FeAl2O4 is conducive to improve the dielectric properties and the impedance matching performance of spinel. When the RGO/Cu composite powders are doped by 10 wt.%, the reflection loss at 15 GHz is -16 dB and the absorption bandwidth is 2 GHz, indicating that the composite material has potential application value in the field of high-frequency wave absorption. The research on the electromagnetic wave absorption mechanism shows that its superior wave absorption performance is determined by the synergistic effect of multiple loss mechanisms such as interfacial polarization, dipole relaxation, natural resonance, exchange resonance, and eddy current loss.

Effect of Nd Element of Mg-Nd Binary Alloy on the Corrosion Resistance in Sulfate-Reducing Bacteria Solution.

In this paper, the corrosion resistances of Mg-Nd binary alloys with various contents of the neodymium (Nd) element in sulfate-reducing bacteria (SRB) were studied. In the SRB medium, the results of weight loss experiments showed that the increase in the Mg12Nd phase in the alloy increased the galvanic corrosion and the corrosion rate. However, when the continuous network distribution of the second phase formed, the corrosion resistance of the alloy improved. The biofilm was formed by the adhesion of the SRB. Meanwhile, the protection from the corrosion improved due to the corrosion products, which prevent the penetration of corrosive ions. On the other hand, the products of biological metabolism accelerated the corrosion of the matrix.

Mitigating the Adverse Effects of Polychlorinated Biphenyl Derivatives on Estrogenic Activity via Molecular Modification Techniques.

The aim of this paper is to explore the mechanism of the change in oestrogenic activity of PCBs molecules before and after modification by designing new PCBs derivatives in combination with molecular docking techniques through the constructed model of oestrogenic activity of PCBs molecules. We found that the weakened hydrophobic interaction between the hydrophobic amino acid residues and hydrophobic substituents at the binding site of PCB derivatives and human oestrogen receptor alpha (hERα) was the main reason for the weakened binding force and reduced anti-oestrogenic activity. It was consistent with the information that the hydrophobic field displayed by the 3D contour maps in the constructed oestrogen activity CoMSIA model was one of the main influencing force fields. The hydrophobic interaction between PCB derivatives and oestrogen-active receptors was negatively correlated with the average distance between hydrophobic substituents and hydrophobic amino acid residues at the hERα-binding site, and positively correlated with the number of hydrophobic amino acid residues. In other words, the smaller the average distance between the hydrophobic amino acid residues at the binding sites between the two and the more the number of them, and the stronger the oestrogen activity expression degree of PCBS derivative molecules. Therefore, hydrophobic interactions between PCB derivatives and the oestrogen receptor can be reduced by altering the microenvironmental conditions in humans. This reduces the ability of PCB derivatives to bind to the oestrogen receptor and can effectively modulate the risk of residual PCB derivatives to produce oestrogenic activity in humans.

The Corrosion Resistance and Mechanism of AT13/Fe-Based Amorphous Composite Coatings.

Due to high strength, high wear resistance and high corrosion resistance, the amorphous metallic glasses were investigated widely. In the present study, the corrosion resistance of amorphous coating and composite coatings with various proportions of AT13 (Al2O3-13 wt.% TiO2) ceramic as additions in 3.5 wt.% NaCl solution were studied. The corrosion resistance was improved obviously as the addition of AT13, and when the content of AT13 was 15 wt.%, the composite coating had the lowest corrosion current density (1.75 × 10-6 A cm-2) and the highest corrosion potential (-411 mV), which was 5.14 × 10-5 A cm-2 and -580 mV for Fe-based metallic glassy coating, respectively. The corrosion mechanism was proposed according to the long-time immersion corrosion test.

Combined molecular docking, homology modelling and density functional theory studies to modify dioxygenase to efficiently degrade aromatic hydrocarbons.

To promote the biodegradation of aromatic hydrocarbons in petroleum-contaminated soils, naphthalene dioxygenase (NDO), which is the key metabolic enzyme that degrades aromatic hydrocarbons, was modified using molecular docking and homology modelling. The novel NDO enzymes screened can efficiently degrade the target aromatic hydrocarbons naphthalene, anthracene, pyrene and benzo[a]pyrene. The docking showed that the key amino acid residues at the binding site of the NDO enzyme include both hydrophilic residues (Asn201, Asp205, His208, His213, His295 and Asn297) and hydrophobic residues (Phe202, Ala206, Val209, Leu307, Phe352 and Trp358), and the hydrophilic residues were replaced by hydrophobic residues to design 54 kinds of NDO enzyme modification schemes. A total of 14 kinds of novel NDO enzymes designed were found to simultaneously increase the binding affinity to the target aromatic hydrocarbons. The energy barrier and rate constant of the degradation reaction for the NDO enzyme modification were calculated using Gaussian09 software and the KiSThelP program. The novel NDO-7 enzyme exhibited decreases in the energy barrier of 76.28, 26.35, 4.39 and 1.88 kcal mol-1 and increases in the rate constant of 54, 18, 12 and 5 orders of magnitude in the degradation reactions with naphthalene, anthracene, pyrene and benzo[a]pyrene, respectively. These results provide a theoretical basis for the efficient degradation of aromatic hydrocarbons and the modification of their key metabolic enzymes.

Designing modified polybrominated diphenyl ether BDE-47, BDE-99, BDE-100, BDE-183, and BDE-209 molecules with decreased estrogenic activities using 3D-QSAR, pharmacophore models coupled with resolution V of the 210-3 fractional factorial design and molecular docking.

A 3D-QSAR model was constructed to predict polybrominated diphenyl ether (PBDE) estrogenic activities expressed as median effective concentrations (pEC50), and resolution V of the 210-3 fractional factorial design and a pharmacophore model were used to modify the target PBDE molecules BDE-47, BDE-99, BDE-100, BDE-183, and BDE-209 to decrease the estrogenic activities. The persistent-organic-pollutant-related and flame-retardant properties of the modified molecules were evaluated. The mechanisms involved in decreasing PBDE estrogenic activities were explored through molecular docking. The 3D-QSAR model gave a cross-validated correlation coefficient (q2) of 0.682 (i.e., >0.5) and a non-cross-validated correlation coefficient (r2) of 0.980 (i.e., >0.9). Mono- and di-substitutions and hydrophobic substituent groups gave 40 modified molecules with decreased estrogenic activities, including modified BDE-47 and BDE-99 with pEC50 decreased by >10% and modified BDE-100, BDE-183, and BDE-209 with pEC50 decreased by >20%. The modified molecules had similar flame-retardancy to the unmodified molecules, and lower biotoxicities (by a maximum of 17.27%), persistences (by a maximum of 55.68%), bioconcentration (by 4.28%-23.91%), and long-range transport potentials (by 0.72%-18.47%). Docking indicated that hydrophobic interactions were the main factors affecting PBDE estrogenic activities. The results provide a theoretical basis for designing less estrogenic flame retardants than are currently available.

Synthetic Musks: A Class of Commercial Fragrance Additives in Personal Care Products (PCPs) Causing Concern as Emerging Contaminants.

Synthetic musks (SMs) are promising fragrance additives used in personal care products (PCPs). The widespread presence of SMs in environmental media remains a serious risk because of their harmful effects. Recently, the environmental hazards of SMs have been widely reported in various environmental samples including those from coastal and marine regions. This paper provides a systematic review of SMs, including their classification, synthetic routes, analysis and occurrence in environmental samples, fate and toxicity in the environment, as well as the associated risk assessment and pollution control. Research gaps and future opportunities were also identified with the hope of raising interest in this topic.

Pentachlorophenol molecule design with lower bioconcentration through 3D-QSAR associated with molecule docking.

A three-dimensional quantitative structure activity relationship (3D-QSAR) model is built by using a comparative molecular similarity indices analysis (CoMSIA) technique with an experimentally determined logarithm of bioconcentration factors (logBCFs) for 36 phenols in fish. Meanwhile, with the pentachlorophenol (PCP) molecule as target molecules, contributions of the molecular fields indicate that the electrostatic fields are the main influences on the bioconcentration of the PCP molecule. Based on the analytical results of CoMSIA contour map of PCP and PCP molecular docking with SOD protease (PDB ID: 4A7T), the R6 substituent positions of PCP were modified to give seven new modified PCP molecules with low bioconcentration in this paper. The energy barrier calculation of the new modified PCP molecular reaction pathways can infer the order of the substitution reaction s as -SCl > -CH2Cl > -COCl > -CCl3 > -CH=CH2 > -NO2 > -SH. These calculations, combined with anaerobic biodegradation, ecotoxic effect, and mobility of new modified PCP molecules, enable a new environmentally friendly compound when the Cl at the R6 position of PCP was replaced with -COCl substituent with low bioconcentration (reduced by 32.89%), ecotoxic effect basically unchanged (increased by 1.37%), anaerobic biodegradation increased (increased by 24.81%), and mobility basically unchanged (reduced by 0.94%) to be designed.