Interatomic potential for Fe–Cr–Ni–N system based on the second nearest-neighbor modified embedded-atom method

The interatomic potential for Fe–Cr–Ni–N system based on the second nearest-neighbour modified embedded-atom method has been developed in this work. The potential is based on those for the corresponding lower order systems. The potential parameters for the binary systems, Cr–N, Ni–N, Ni–Fe and Ni–Cr, were determined by fitting the lattice constants, elastic properties, heat of solution and defect binding energies. The potential parameters for the ternary systems were calculated based on the corresponding binary systems. Then, all of them were applied to the quaternary system Fe–Cr–Ni–N to confirm their validity by a simulation of the lattice constants of AISI 316 austenitic stainless steel with a range of nitrogen content. The results were in good agreement with the previous observations and calculations.     

Thermal and pressure-induced martensitic phase transformations in a Ni–Al alloy modelled by Sutton–Chen embedded atom method

The Ni–Al alloys which exhibit the thermoelastic martensitic phase transformations in the composition range from 60 to 65 atomic percentage (at.%) of Ni are widely used in the high technology applications. In this study, both thermal and pressure-induced phase transformations in Ni-37.5 at.%Al alloy model were investigated by a molecular dynamics (MD) method. Physical interactions between atoms in the alloy system were modelled using the Sutton–Chen version of the embedded atom method based on many-body interactions. The potential parameters for cross interactions between Ni and Al atoms were estimated by optimising the results obtained from the MD simulations, taking into account the experimental data including the crystal lattice properties of the model alloy in high temperature phase.     

Characterization of various functional groups present in the capsule of Microcystis and study of their role in biosorption of Fe, Ni and Cr

This study demonstrates highest biosorption of Fe followed by Ni and Cr by Microcystis in single, bi and trimetallic combination. Fe was not only preferentially adsorbed from the metal mixtures but Ni and Cr failed to decrease its biosorption. The agreement of the data of Fe biosorption with the Langmuir model suggested monolayer sorption and existence of constant sorption energy during the experimental conditions. In contrast to Fe biosorption, Ni and Cr sorption followed the Freundlich isotherm; this demonstrates a multilayer biosorption of the two metals. IR analysis of Microcystis cells confirmed the presence of a large number of -COO(-) and some amino groups in the Microcystis cell wall. The oxygen and nitrogen donor atoms from carboxyl and amino groups were found to play a vital role in metal biosorption by Microcystis cell walls, and ion exchange mechanisms were involved in the biosorption of test metals. Extra peaks present in Ni and Cr treated cells implied that amino groups are more responsible for Ni and Cr biosorption.     

Molecular dynamics simulation of proteins under high pressure: Structure,function and thermodynamics

BackgroundMolecular dynamics (MD) simulation is well-recognized as a powerful tool to investigate protein structure, function, and thermodynamics. MD simulation is also used to investigate high pressure effects on proteins. For conducting better MD simulation under high pressure, the main issues to be addressed are: (i) protein force fields and water models were originally developed to reproduce experimental properties obtained at ambient pressure; and (ii) the timescale to observe the pressure effect is often much longer than that of conventional MD simulations.Scope of reviewFirst, we describe recent developments in MD simulation methodologies for studying the high-pressure structure and dynamics of protein molecules. These developments include force fields for proteins and water molecules, and enhanced simulation techniques. Then, we summarize recent studies of MD simulations of proteins in water under high pressure.Major conclusionsRecent MD simulations of proteins in solution under pressure have reproduced various phenomena identified by experiments using high pressure, such as hydration, water penetration, conformational change, helix stabilization, and molecular stiffening.General significanceMD simulations demonstrate differences in the properties of proteins and water molecules between ambient and high-pressure conditions. Comparing the results obtained by MD calculations with those obtained experimentally could reveal the mechanism by which biological molecular machines work well in collaboration with water molecules.     

Metal Speciation and Contamination in Dredged Harbor Sediments from Kaohsiung Harbor,Taiwan

The status of metal speciation and contamination of sediments in Kaohsiung Harbor, Taiwan, was evaluated by a five-step sequential extraction procedure (exchangeable, carbonate, Fe–Mn oxides, organic matter, and residual). Eleven dredged sediment samples from various locations in the harbor were characterized in terms of heavy metals, grain size, and total organic carbons. Results showed that Hg, Pb, Cd, Cr, Cu, Zn, Ni, and Mn had different species composition patterns. The degree of sediment contamination was determined for an individual contamination factor (ICF) and a global contamination factor (GCF); results showed that Kaohsiung Harbor had a high potential risk for Pb, Cd, Cr, and Cu. Based on GCF values, the results showed that those stations, located in the vicinity of the river mouth, fish port, and industrial sites, contributed high potential risk to Kaohsiung Harbor. The potential risk of heavy metals to the environment was assessed for risk using the risk assessment code (RAC) and results showed that Pb, Cd, Zn, and Mn generally created a medium to high risk, and Hg, Cr, Cu, and Ni generally created a low to medium risk.     

Assessment of heavy metal pollution and ecological risk in marine sediments (A case study: Persian Gulf)

This study was made to determine the pollution status and potential ecological risk of heavy metals in sediment of Persian Gulf. Surface sediments were collected seasonally by Peterson grab, and the concentrations of heavy metals were measured by using inductively coupled plasma–optical emission spectrometry (ICP–OES). The range concentrations obtained in mg/kg were 10,800–22,400 for Fe, 5.32–10.12 for Pb, 24.63–42.38 for Ni, 22.52–39.46 for Cu, and 31.64–47.20 for Cr. The concentrations of Pb, Ni, Cu, and Cr have been found lower than the Interim Sediment Quality Guidelines and probable effect level values suggesting that heavy metal contents in sediments from area of study would not be expected to cause adverse biological effects on the biota. The obtained enrichment factor values for various metals were between minimal enrichment (Pb = 0.5) and extremely enrichment (Cu = 3.11). The values of I_geo for Pb, Ni, Cu, and Cr were characterized under no pollution (0). The highest value of potential ecological risk index (RI) (8.36) was observed at St. 4 while the lowest value (5.25) was detected at station 6. Based on potential ecological RI, the Persian Gulf had low ecological risk.     

南京城市土壤重金属含量及其影响因素

研究了南京城市土壤重金属含量、来源及其与土壤性质的关系。结果表明,南京城市土壤中,Fe、Ni、Co、V污染不明显,但受到了不同程度的Mn、Cr、Cu、Zn、Pb污染,其中：Pb污染非常严重;重金属在土壤剖面分布没有规律性;Fe、Ni、Co、V元素主要来源于原土壤物质,Cu、Zn、Pb、Cr元素主要来源于人为输入,Mn可能在不同的土壤中来源不同;Fe、Cr、Ni、Co、V元素含量之间均呈极显著正相关,Cu、Zn、Pb、Cr元素含量之间均呈极显著正相关。Fe、Co、V、Ni含量与粘粒含量、CEC呈极显著正相关;Cu、Zn、Pb含量与粘粒含量呈极显著负相关;Cu、Zn、Pb、Cr含量与有机碳呈极显著正相关,Pb含量与pH呈极显著正相关。     

Accumulation of metals and metalloids in radish (Raphanus sativus L.) and spinach (Spinacea oleracea L.) irrigated with domestic wastewater in the peri-urban areas of Khushab City,Pakistan

Accumulation of different metals and metalloids was assessed in two vegetables radish (Raphanus sativus L.) and spinach (Spinacea oleracea L.) irrigated with domestic wastewater in the peri-urban areas of Khushab City, Pakistan. In general, the metal and metalloid concentrations in radish and spinach were higher at site-II treated with sewage water than those found at site-I treated with canal water. In case of radish at both sites the levels of metals (Cr, Mn, Fe, Co, Ni, Cu, Zn, As, Se, Mo, Cd, and Pb) were below the permissible level except those of Mn, Ni, Mo, Cd, and Pb. At both sites, the transfer factor ranged from 0.047–228.3 mg kg^?1 with Cr having the highest transfer factor. The metal pollution index in soil was in the following order: As > Fe > Ni > Zn > Cd > Mo > Se > Co > Pb > Mn > Cr > Cu, respectively. While in case of spinach at both sites, the concentrations of metals and metalloids in vegetable samples irrigated with canal and sewage water were observed below the permissible level except Mn, Ni, Zn, Mo, and Pb. At both sites, the transfer factor ranged from 0.038–245.4 mg kg^?1 with Cr having the highest transfer factor. The metal pollution index in soil was in the following order: Cd > Ni > Co > Se > Mn > Zn > Mo > Pb > Fe > Cr > As > Cu, respectively.     

Study of semiconducting nanomaterials under pressure

The pressure induced structural and mechanical properties of nanocrystalline ZnO, ZnS, ZnSe, GaN, CoO, CdSe, CeO(2), SnO(2), SiC, c-BC(2)N, and β-Ga(2)O(3) with different grain sizes have been analyzed under high pressures. The molecular dynamics simulation model has been used to compute isothermal equation of state, volume collapse and bulk modulus of these materials in nano and bulk phases at ambient and high pressures and compared with the experimental data. It is evident from these calculations that the change in particle size affects directly the phase transition pressure and bulk modulus. The values of phase transition pressure and bulk modulus increase with decrease in grain size of the material. The equilibrium cell volume and volume collapse in parent phase is directly proportional to the grain size of the materials. Present results are in good agreement with experimental data. The model is able to explain these thermodynamic properties at varying temperatures and pressures successfully.     

Phytoremediation Potential of Weeds in Heavy Metal Contaminated Soils of the Bassa Industrial Zone of Douala,Cameroon

Phytoremediation is a promising option for reclaiming soils contaminated with toxic metals, using plants with high potentials for extraction, stabilization and hyperaccumulation. This study was conducted in Cameroon, at the Bassa Industrial Zone of Douala in 2011, to assess the total content of 19 heavy metals and 5 other elements in soils and phytoremediation potential of 12 weeds. Partial extraction was carried out in soil, plant root and shoot samples. Phytoremediation potential was evaluated in terms of the Biological Concentration Factor, Translocation Factor and Biological Accumulation Coefficient. The detectable content of the heavy metals in soils was Cu:70–179, Pb:8–130, Zn:200–971, Ni:74–296, Co:31–90, Mn:1983–4139, V:165–383, Cr:42–1054, Ba:26–239, Sc:21–56, Al:6.11–9.84, Th:7–22, Sr:30–190, La:52–115, Zr:111–341, Y:10–49, Nb:90–172 in mg kg^?1, and Ti:2.73–4.09 and Fe:12–16.24 in wt%. The contamination index revealed that the soils were slightly to heavily contaminated while the geoaccumulation index showed that the soils ranged from unpolluted to highly polluted. The concentration of heavy metals was ranked as Zn > Ni > Cu > V > Mn > Sc > Co > Pb and Cr in the roots and Mn > Zn > Ni > Cu > Sc > Co > V > Pb > Cr > Fe in the shoots. Dissotis rotundifolia and Kyllinga erecta had phytoextraction potentials for Pb and Paspalum orbiculare for Fe. Eleusine indica and K. erecta had phytostabilisation potential for soils contaminated with Cu and Pb, respectively.     

浙江油茶产地土壤和果实金属元素含量特征

为探讨油茶(Camellia oleifera)产地土壤和油茶果实中金属元素分布和富集特征,在油茶果实成熟期,对浙江5个油茶产地土壤及油茶果实中金属元素进行污染分析和富集能力评价.结果表明,浙江油茶产地土壤中Pb、Cr、Cd、As、Hg、Ni、Cu和Zn含量低于农用地土壤污染风险筛选值,综合污染等级为安全.个别产区常山...     

Ab initio and molecular dynamics studies of solid β-HMX: effects of hydrostatic pressure and high temperature

Using first-principles density functional theory and classical molecular dynamics (MD), the structural, electronic and mechanical properties of the energetic material β-HMX have been studied. The crystal structure optimised by the local density approximation calculations compares reasonably with the experimental data. Electronic band structure and density of states indicate that β-HMX is an insulator with a band gap of 3.059 eV. The pressure effect on the crystal structure and physical properties has been investigated in the range of 0–40 GPa. The crystal structure and electronic properties change slightly as the pressure increases from 0 to 2.5 GPa; when the pressure is above 2.5 GPa, further increment of the pressure results in significant changes in crystal structure. There is a larger compression along the b-axis than along the a- and c-axes. Isothermal–isobaric MD simulations on β-HMX were performed in the temperature range of 5–400 K. Phase transition at 360 K, corresponding to a volume interrupt, was found. The computed thermal expansion coefficients show anisotropic behaviour with a slightly larger expansion along the b- and c-axes than along the a-axis. In the temperature range of 5–360 K, β-HMX possesses good plasticity and its stiffness decreases with increasing the temperature.     

Contamination and environmental risk assessment of heavy metals in marine sediments from Tahaddart estuary (NW of Morocco)

Abstract

The distribution, contamination status, and ecological risks of heavy metals in Tahaddart estuary were investigated. 24 surface sediment samples and two cores were collected and analyzed for major (Al and Fe), heavy metals (As, Cd, Cr, Cu, Ni, Pb, and Zn), and grain size composition. The heavy metals assessment was carried out using different environmental indices. The results indicated that the spatial distribution patterns of Al, Fe, and Zn were mainly determined by the distribution of the finer grained fraction (<63?μm) in the sediment. In contrast, As, Cd, Cr, Cu, Ni, and Pb concentrations were controlled by anthropogenic activities (vehicular traffic from Highway Bridge and thermal power plant). The distribution of heavy metals in sediment cores showed an upward enrichment in heavy metals with high concentration found in the uppermost may related to the increasing in human activities. The pollution indexes confirmed that the Tahaddart estuary sediment was considerably to high contaminated by heavy metals near to different anthropogenic inputs. Similarly, the potential ecological risk index and the biological risk index present 21% probability of toxicity posing potential risk to the aquatic organisms. These results provide basic information that can be used to protect and improve the quality of this ecosystem.     

Application of stripping voltammetry and microelectrodes in vitro biocompatibility and in vivo toxicity tests of AISI 316L corrosion products.

Adsorptive stripping voltammetric procedures, using mercury film microelectrodes, were optimised and applied to quantify total iron, chromium and nickel in samples of osteoblast-like cells culture medium and mice organs (liver, kidney and spleen) obtained from, respectively, in vitro and in vivo 316L stainless steel corrosion products biocompatibility and toxicity studies. The methods were based on the pre-concentration of the iron-catechol complex by adsorption at the potential of -1.80 V (vs. Ag/AgCl), of the chromium-diethylenetriaminepentaacetic acid complex at -1.00 V or -1.15 V (vs. Ag/AgCl) and of the nickel-dimethylglyoxime complex at -0.70 V (vs. Ag/AgCl). The detection limits achieved for each metal ion (i) in the culture medium were 1.93x10(-8) mol/L Fe, 2.80x10(-10) mol/L Cr and 7.70x10(-9) mol/L Ni for a collection time of 30 s, 40 s and 10 s, respectively, and (ii) in the mice organ solutions were 1.37x10(-8) mol/L Fe, 1.54x10(-8) mol/L Cr and 1.58x10(-9) mol/L Ni for an adsorption time of 25 s, 25 s and 15 s, respectively. The accuracy of the proposed procedures was verified by comparison of the results obtained by adsorptive stripping voltammetry with those attained by atomic absorption spectrometry for the same set of samples and good agreement was found. The in vitro study showed that stainless steel corrosion products affect the expression of the osteogenic phenotype. The in vivo mice model, used to investigate the systemic effects provoked by the corrosion products per se, indicated that Fe, Cr and Ni are partially accumulated in the organs studied and that Ni induced the more significant morphological alterations.     

Heavy Metals in Agricultural Soils of the Mouriki-Thiva Area (Central Greece) and Environmental Impact Implications

The heavy metal content of 51 surface soil samples from the agricultural region of Mouriki-Thiva (central Greece) was investigated by a combination of mineralogical (X-ray diffraction and scanning electron microscopy) and geochemical (aqua regia and 0.5 M HCl extractions) methods in order to determine the levels of contamination, as well as the origin, distribution and mobility of selected metals. The geology of the area includes ultrabasic rocks, and consequently the soils have anomalous values in Ni (621-2639 mg/kg) and Cr (134-856 mg/kg). Whereas Cr is mainly hosted in the crystal structure of chromite, Ni is primarily mobilized from olivine and serpentine. Nickel, and to a lesser extent Cr, were also found to be absorbed in Fe oxides. The results of a single 0.5 HCl leach revealed significant differences in the mobility and potential bioavailability of Ni and Cr in representative soil samples; Nickel is substantially more labile, and as a result a potential amount of this metal is readily available to the plants. The whole area is heavily contaminated by Ni and Cr and consequently the monitoring of the agricultural products of the region for their heavy metal content is strongly recommended.     

Chemical partitioning of iron,cadmium, nickel and chromium in contaminated soils of south-eastern Nigeria

Abstract

Selected heavy metals Fe, Cd, Ni and Cr were studied in contaminated soil samples collected from south-eastern Nigeria. Geochemical differentiation into different chemical fractions, using Ma and Rao six-step sequential chemical extraction procedure, was carried out to assess the potential mobility and bioavailability of the heavy metals in the soil profiles. The residual fraction was the most important phase for the four heavy metals with the following average percentage values 74.43 for Fe, 37.69 for Cd, 70.11 for Ni and 62.47 for Cr. The carbonate fraction contained an appreciable proportion of Fe, Cd and Ni with the average percentage values of 16.29, 14.86 and 10.47 respectively, while organic fraction was of next importance for Cr with an average percentage value of 27.14. The Fe-Mn oxide fraction also contained 15.86% of Cd. Relatively low amounts of the metals were associated with water soluble and exchangeable fractions. The mobility factors for the metals in all the sites ranged from 8.55 to 40.04 for Fe, 8.66 to 56.58 for Cd, 12.74 to 30.19 for Ni and 0.82 to 7.22 for Cr. The generally low values of mobility factors coupled with significantly high levels of association of the metals with the residual fraction, indicate that the metals do not pose any environmental risk nor hazard.     

Environmental risks posed by heavy metal contamination from mine waste: Case study from northwest Iran

Mining activities produce waste tailings that can be a significant source of pollution in the surrounding ecosystem. This study was designed to estimate the magnitude of Fe, As, Pb, Cd, Mn, Ni, Zn, and Cr in soil impacted by activities in the Moeil iron ore mine area of northwestern Iran and initially assess the potential risk to nearby residents and ecological habitats. For this, concentrations of elements in 24 samples from 8 locations were analyzed by inductivity coupled plasma optical emission spectrometry. Concentrations of heavy metals reported for samples collected from the area ranged from 50,247–466,200 mg/kg for Fe, 40–10,827 mg/kg for As, 9–84 mg/kg for Pb, 0.2–58.4 mg/kg for Cd, 32–424 mg/kg for Mn, 4–32 mg/kg for Ni, 37–60 mg/kg for Zn, and 32–337 mg/kg for Cr. Reported levels of Fe and As in particular are indicative of severe contamination and imply a high risk to ecological receptors. Reported levels of arsenic also imply elevated cancer and non-cancer health risks to residents who work in or pass through the area. Reported levels of Cd and Cr in soil samples also indicate an elevated cancer risk posed by these metals. The result of this study indicates it is important to estimate potential contamination of soils and drinking water wills in the vicinity of Moeil village to arsenic and heavy metals.     

A hybrid-type approach with MD and DFT calculations for evaluation of redox potential of molecules

A simple calculation method to evaluate the redox potential of molecules by using a hybrid-type calculation with molecular dynamics (MD) and density functional theory calculations is presented with discussions of the difference of the redox potential. In our hybrid method, the standard Gibbs free energy of the molecules, acetone and 3-pentanone, in the redox reaction, is estimated from the average of ionisation free energy and the excess chemical potentials of the reduced and oxidised molecules according to the Born–Haber cycle by sampled configurations from the MD simulation. The difference of the redox potentials between the two molecules is in agreement with the experimental data within the standard deviation.     

Fingernails as biological indices of metal exposure

Metal determination in human tissues is the most common application of biological monitoring for screening, diagnosis and assessment of metal exposures and their risks. Various biopsy-materials may be used. This paper deals with the quantitative determination of Cd, Pb, Cr, Mn, Fe, Ni, Cu, and Zn concentrations in nails of male subjects exposed to these metals alongwith their respective controls, while working in locomotive, carriage and roadways workshops, and lead battery factories. The levels of Cd, Pb, Cr, Mn, Fe, Ni, Cu and Zn in fingernails, assayed by atomic absorption spectrophotometry, were compared with their respective controls by student ‘t’ test. All the obtained values were correlated to the personal and medical history of the subjects under study. Significantly high levels of Cd, Pb, Cr, Fe, Ni, Cu and Zn were present in smokers, compared to nonsmokers. The concentrations of Cd, Pb, Cr, Mn and Fe were not significantly high in vegetarian subjects. It was also observed that there is no contribution of liquor towards nail-metal concentration. Significant correlations were observed between skin disease and Cr, Mn, Fe, Cu; hypertension and Cd, Mn, Cu; mental stress and Cd, Pb, Mn, Ni, Cu, Zn; diabetes and Cr, Mn, Ni; chest pain and Pb; respiratory trouble and Cr, Mn, Fe, Ni, Zn; tuberculosis and Zn; acidity and Cd; and ophthalmic problems and Mn, Fe, Ni, and Zn     

Geochemical cycling of heavy metals in a marine coastal area: benthic flux determination from pore water profiles and in situ measurements using benthic chambers

Concentrations of the heavy metals Cd, Co, Cr, Cu, Fe, Mn, Ni, Pb and Zn were measured in sea water, suspended matter, sediments and pore water samples collected in a coastal area of the middle Tyrrhenian Sea. Concentration factors between pore water (extracted from the first centimeter of the sediments) and the overlying sea water (taken 30 cm above the sea bed) were less than 1 for Cr, Cu and Pb, 1–10 for Cd and Ni, 10–100 for Fe and Co, 100–1000 for Mn, and 1–100 for Zn.The benthic fluxes of heavy metals at the sediment-water interface were measured directly using in situ benthic chambers and calculated using Fick's first law during two experimental periods, one in 1986 and the other in 1988. The fluxes of Cu, Ni, Pb and Zn varied significantly over time; this appeared to be related to their relatively low ( 10) concentration factors. From the benthic chamber experiments, metals with positive fluxes were in the order: Mn > Fe > Co > Cd, while those with negative fluxes were: Zn > Pb > Ni Cu. Fluxes calculated using Fick's Law were: positive – Mn > Fe > Zn (or Zn > Fe) > Ni > Co > Cd, negative fluxes Pb > Cu > Cr.Measured (benthic chamber) and calculated (Fick's first law) fluxes for Co, Cd, Mn, Pb and Fe were comparable within an order of magnitude, although less agreement was found for Cu, Ni and Zn. Removal of Ni and Zn at the sediment-water interface has been proposed to explain the fact that the measured and calculated fluxes have opposite directions for these metals.