Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

甘肃马泉金矿成因类型探讨

马泉金矿床位于礼县-白云-山阳深断裂西段膨大分支锐角夹持区,受印支期中川复式花岗岩体南外接触带中近东西向脆-韧性剪切带和叠加于该剪切带上的脆性断裂构造控制。通过对矿床地层含金性的论述、氢、氧、硫同位素特征的论述、稀土元素配分模式的论述、成矿物理化学条件的论述后认为矿床是在中低温弱矿化度、弱酸性、弱还原条件下形成的热液型金矿床,矿床应属微细侵染型(即卡林型)金矿床。中川岩体是矿床形成的热源体。

甘肃马泉金矿成因类型探讨

马泉金矿床位于礼县—白云—山阳深断裂西段膨大分枝锐角夹持区,受印支期中川复式花岗岩体南外接触带中近东西向脆-韧性剪切带和叠加于该剪切带上的脆性断裂构造控制。通过对中川岩体的特征及含金性的论述和中石炭统、中泥盆统地层含金性的论述,认为马泉金矿的金源应来自浅部地层;通过对石英样品δ18O的论述,认为矿石的主要物质成份氧亦来自地层;通过成矿溶液水的氧氢同位素特征的论述,认为成矿溶液水是少量岩浆水参入了大量的大气降水组成的混合热液水;通过硫同位素特征和稀土元素配分模式的论述后认为硫具深源性,而稀土元素亦来自地层。通过对成矿物理化学条件的论述后认为成矿于中低温弱矿化度、弱酸性、弱还原条件下。中川岩体是矿床形成的热源体。矿床应属微细侵染型(即卡林型)金矿床。

索尔库都克铜矿矿床成因浅析

索尔库都克铜矿区具较好的找矿前景,开展索尔库都克铜矿矿床成因分析工作十分必要。硫同位素样品显示以岩浆硫为主;稀土元素特征反映含矿溶液改造安山质岩石的特征;氢、氧、碳同位素特征推测本矿床具有与辉石闪长岩有关的热液迭加交代的特征;矿物包体测温成果显示符合一般矽卡岩矿床的温度变化规律。综合上述矿床成因的多种信息,分析得索尔库都克铜矿矿床成因类型属次火山热液型层控型。

Measurement and Correlation on Viscosity and Apparent Molar Volume of Ternary System for L-ascorbic Acid in Aqueous D-Glucose and Sucrose Solutions

Viscosities and densities at several temperatures from 293.15 K to 313.15K are reported for L-ascorbic acid in aqueous glucose and sucrose solutions at different concentrations. The parameters of density, viscosity coefficient B and partial molar volume are calculated by regression. The experimental results show that densities and viscosities decrease as temperature increases at the same solute and solvent (glucose and sucrose aqueous solution) concentrations, and increase with concentration of glucose and sucrose at the same solute concentration and temperature. B increases with concentration of glucose and sucrose and temperature. L-ascorbic acid is structure-breaker or structure-making for the glucose and sucrose aqueous solutions. Furthermore, the solute-solvent interactions in ternary systems of water-glucose-electrolyte and water-sucrose-electrolyte are discussed.

Prediction of Vapor-Liquid Equilibria of Alcohol-Hydrocarbon Systems by ^1H NMR and Azeotropic Point

With the energy parameters obtained from1H nuclear magnetic resonance(NMR)chemical shifts data by local composition model and coupled with azeotropic point,the low-pressure vapor-liquid equilibrium is satisfactorily predicted for alcohol+hexane,alcohol+cyclohexane,and alcohol+benzene binary systems at different temperatures.The relationship between the spectroscopic information and thermodynamic property is presented.

Coalification and coal alteration under mild thermal conditions

Coalification temperatures are often considered to be approximately 100-170 ℃ for bituminous coal and 170-275 ℃ for anthracite. However, our micropetrographic observations, solid state ^27Al magic-angle spinning nuclear magnetic resonance measurements, interpretation of δ^13C values for whewellite in pelosiderite concretions from Carboniferous sediments, and assessment of whewellite thermal stability show that coalification temperatures can be significantly lower. Also the temperatures of coal alteration may be substantially lower than is stated. Ordinarily, high- temperature alteration is reported, but microthermometric measurements of fluids temperatures and micropetrographic observations show that the coal alteration can take place at low temperatures. For this reason, coals from the Kladno- Rakovnik Basin, part of Late Paleozoic continental basins of the Czech Republic, were analyzed. Regarding coalification, micropetrographic characterizations of unaltered coals, the presence of thermally unstable Al complexes in the coal organic mass documented using ^27Al MAS NMR method, and proven occurrence of whewellite in pelosiderite concretions suggest a lower coalification temperature, max. -70 ℃. Regarding coal alteration, micropetrographic observations revealed （a） the weaker intensity of fluorescence of liptinite, （b） mylonitic structures and microbreccia with carbonate fluid penetration, and （c） high oxygen content in coals （37-38 wt.%）. These phenomena are typical for thermal and oxidative alteration of coal. As the temperature of carbonate fluids inferred from fluid inclusion analysis was evaluated as -100-113 ℃, the temperature of coal alteration was suggested as -113℃; the alteration was caused by hot hydrothermal fluids.

Statistical mechanics and artificial intelligence to model the thermodynamic properties of pure and mixture of ionic liquids

In this paper, the volumetric properties of pure and mixture of ionic liquids are predicted using the developed statistical mechanical equation of state in different temperatures, pressures and mole fractions. The temperature dependent parameters of the equation of state have been calculated using corresponding state correlation based on only the density at 298.15 K as scaling constants. The obtained mean of deviations of modified equation of state for density of all pure ionic liquids for 1662 data points was 0.25%. In addition, the performance of the artificial neural network(ANN) with principle component analysis(PCA) based on back propagation training with28 neurons in hidden layer for predicting of behavior of binary mixtures of ionic liquids was investigated. The AADs of a collection of 568 data points for all binary systems using the EOS and the ANN at various temperatures and mole fractions are 1.03% and 0.68%, respectively. Moreover, the excess molar volume of all binary mixtures is predicted using obtained densities of EOS and ANN, and the results show that these properties have good agreement with literature.

Correlation of ^1H NMR Chemical Shift for Aqueous Solutions by Statistical Associating Fluid Theory Association Model

1H NMR chemical shifts of binary aqueous mixtures of acylamide, alcohol, dimethyl sulphoxide (DMSO), and acetone are correlated by statistical associating fluid theory (SAFT) association model. The comparison between SAPT association model and Wilson equation shows that the former is better for dealing with aqueous solutions. Finally, the specialties of both models are discussed.

One-Parameter Equation of State for Gases and Gas Mixtures

The simplest equation of state that can be applied to calculate the thermodynamic properties of gases is the virial equation with the second coefficient B. The probability of applying the one-coefficient equation Z = exp(A/V) for the calculation of compressibility factor at critical temperature of gases and gas mixtures is investigated. It was verified that the one-coefficient equation of state can be applied to calculated the thermodynamic properties for both normal and strongly polar gases and gas mixtures.

Understanding the influence of microwave on the relative volatility used in the pyrolysis of Indonesia oil sands

In this paper, pyrolysis of Indonesian oil sands （lOS） was investigated by two different heating methods to develop a better understanding of the microwave-assisted pyrolysis. Thermogravimetric analysis was conducted to study the thermal decomposition behaviors of lOS, showing that 550 ℃ might be the pyrolysis final temperature. A explanation of the heat-mass transfer process was presented to demonstrate the influence of mi- crowave-assisted pyrolysis on the liquid product distribution. The heat-mass transfer model was also useful to explain the increase of liquid product yield and heavy component content at the same heating rate by two differ- ent heating methods. Experiments were carried out using a fixed bed reactor with and without the microwave irradiation. The results showed that liquid product yield was increased during microwave induced pyrolysis, while the formation of gas and solid residue was reduced in comparison with the conventional pyrolysis. Moreover, the liquid product characterization by elemental analysis and GC-MS indicated the significant effect on the liquid chemical composition by microwave irradiation. High polarity substances （ε 〉 10 at 25 ℃）, such as oxy- organics were increased, while relatively low polarity substances （ε 〈 2 at 25℃）, such as aliphatic hydrocarbons were decreased, suggesting that microwave enhanced the relative volatility of high polarity substances. The yield improvement and compositional variations in the liquid product promoted by the microwave-assisted pyrolysis deserve the further exploitation in the future,

Study of Thermodynamics of Liquid Noble-Metals Alloys Through a Pseudopotential Theory

The Gibbs-Bogoliubov （GB） inequality is applied to investigate the thermodynamic properties of some equiatomic noble metal alloys in liquid phase such as Au-Cu, Ag-Cu, and Ag-Au using well recognized pseudopotential formalism. For description of the structure, well known Percus-Yevick （PY） hard sphere model is used as a reference system. By applying a variation method the best hard core diameters have been found which correspond to minimum free energy. With this procedure the thermodynamic properties such as entropy and heat of mixing have been computed. The influence of local field correction function viz; Hartree （H）, Taylor （T）, lehimaru-Utsumi （IU）, Farid et al. （F）, and Sarkar et al. （S） is also investigated. The computed results of the excess entropy compares favourably in the case of liquid alloys while the agreement with experiment is poor in the case of heats of mixing. This may be due to the sensitivity of the heats of mixing with the potential parameters and the dielectric function.

Thermodynamic Properties of Caprolactam Ionic Liquids

A series of caprolactam ionic liquids(ILs) containing incorporated halide anions were synthesized.Their physical properties,such as melting points,heats of fusion and heat capacities,were measured by differential scanning calorimeter(DSC).The results indicate that these ionic liquids exhibit proper melting points,high value of heats of fusion,and satisfying heat capacities which are suitable for thermal energy storage applications.

Specific Heat and Magnetic Susceptibility of Graphene:A Renormalization Group Study

In the present paper, we study effect of the long-range Coulomb interaction on the thermodynamic propertiesof graphene by renormalization group methods.Our calculations show that both the specific heat and the magneticsusceptibility of the material behave differently from the Landau Fermi liquid.More precisely, we find that thesequantities are logarithmically suppressed with respect to its noninteracting counterpart when temperature is low.

Formation mechanism and magnetic properties of three different hematite nanostructures synthesized by one-step hydrothermal procedure

The spindle-like, tubular, and tire-like hematite were successively fabricated by a facile, one-step hydrothermal procedure, which is of great importance in facilitating the controllable-synthesis process of commercial industrialization. A mechanism involving a formation-dissolution process was proposed based on the X-ray diffraction, scanning electron microscopy, trans-mission electron microscopy, and high-resolution transmission electron microscopy analysis. It was demonstrated that the presence of phosphate ions during the reaction process is crucial to the morphology evolution of hematite. Their different ad-sorption ability on the different crystallographic planes of hematite and a coordination effect with ferric ions could promote the preferential dissolution of the spindle-like hematite precursors along the long axis [001] from the tips down to the interior, and thus yield the tubular and tire-like hematite one by one with the increasing reaction time. The magnetic measurements have also been performed to investigate the different magnetic properties such as coercivity and low-temperature transition behavior of three different hematite nanostructures.