Application of molecular interaction volume model in separation of Pb-Sn-Sb ternary alloy by vacuum distillation

Based on the molecular interaction volume model （MIVM）, the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the activity coefficients of Pb Sn-Sb alloy system in the process of vacuum distillation. The calculated results show that the content of Sn in vapor phase increases with the increasing distillation temperature and content of Sn in liquid phase. However, the content of Sn in vapor phase is only 0.45% （mass fraction） while 97% in liquid phase at 1100 ℃, which shows that the separating effect is very well. Experimental investigations on the separation of Pb-Sn-Sb ternary alloy were carried out in the distillation temperature range of 1100-1300 ℃ under vacuum condition. It is found that the Sn content in vapor phase is 0.54% while 97% in liquid phase at 1100 ℃. Finally, the predicted data were compared with the experimental results showing good agreement with each other.

Predication of Component Activities in the Molten Aluminosilicate Slag CaO-Al_2O_3-SiO_2 by Molecular Interaction Volume Model

A novel thermodynamic model-the molecular interaction volume model （MIVM） which can be reduced to the Flory-Huggins equation of polymer solution was employed for the prediction of component activities in the ternary molten aluminosilicate slag CaO-Al2O3-SiO2 at different temperatures. The results show that the predicted values of activity of CaO, Al2O3 and SiO2 are in reasonably agreement with experimental data in some ranges of their concentrations which are about x1 〈0.25 for CaO, x2=0.05-0.55 for Al2O3 and x3=0.03-0.85 for SiO2. This further shows that MIVM requires only two binary parameters for each sub-binary system to predict activities of all components in a multicomponent solution and is the superior alternative in a molten slag.

Comparison of the Molecular Interaction Volume Model with the Wagner Formulae in the Zn-Pb-In and Zn-Sn-Cd-Pb Dilute Solutions

The coordination numbers in the molecular interaction volume model (MIVM) can be calculated from the commonphysical quantities of pure liquid metals. A notable feature of the model lie in its capability to predict the ther-modynamic properties of solutes in the Zn-Pb-In and Zn-Sn-Cd-Pb dilute solutions using only the binary infinitedilute activity coefficients, and the predicted values are in good agreement with the experimental data of the dilutesolutions.

PREDICTION OF THE MIXING ENTHALPIES OF BINARY LIQUID ALLOYS BY MOLECULAR INTERACTION VOLUME MODEL

The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model （MIVM）, which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted values are in agreement with the experimental data and then indicate that the model is reliable and convenient.

HBVPathDB: A database of HBV infection-related molecular interaction network

AIM: To describe molecules or genes interaction between hepatitis B viruses (HBV) and host, for understanding how virus' and host's genes and molecules are networked to form a biological system and for perceiving mechanism of HBV infection.METHODS: The knowledge of HBV infection-related reactions was organized into various kinds of pathways with carefully drawn graphs in HBVPathDB. Pathway information is stored with relational database management system (DBMS), which is currently the most efficient way to manage large amounts of data and query is implemented with powerful Structured Query Language (SQL). The search engine is written using Personal Home Page (PHP) with SQL embedded and web retrieval interface is developed for searching with Hypertext Markup Language (HTML).RESULTS: We present the first version of HBVPathDB,which is a HBV infection-related molecular interaction network database composed of 306 pathways with 1050molecules involved. With carefully drawn graphs, pathway information stored in HBVPathDB can be browsed in an intuitive way. We develop an easy-to-use interface for flexible accesses to the details of database. Convenient software is implemented to query and browse the pathway information of HBVPathDB. Four search page layout options-category search, gene search, description search,unitized search-are supported by the search engine ofthe database. The database is freely available at http://www.bio-inf, net/HBVPathDB/HBV/.CONCLUSION: The conventional perspective HBVPathDB have already contained a considerable amount of pathway information with HBV infection related, which is suitable for in-depth analysis of molecular interaction network of virus and host. HBVPathDB integrates pathway data-sets with convenient software for query, browsing,visualization, that provides users more opportunity to identify regulatory key molecules as potential drug targets and to explore the possible mechanism of HBV infection based on gene expression datasets.

Application of molecular interaction volume model in separation of Sn-Zn alloy by vacuum distillation

The activity of components of Sn-Zn binary alloy system was predicted based on the molecular interaction volume model （MIVM）. The calculated values are in good agreement with available experimental data of activities, which indicates that this model is of stability and reliability because the MIVM has a good physical basis. The vapor-liquid phase equilibrium of Sn-Zn alloy system in vacuum distillation was calculated as a function of the activity coefficient. The results show that the content of Sn in vapor phase is 4.2x 10-7 （mass fraction） while in liquid phase it is 90% （mass fraction） at 1 073 K, and the content of Sn in vapor phase increases with increasing the melt temperature and content of Sn in liquid phase. Vacuum distillation experiments were carried out on Sn-Zn alloy for the proper interpretation of the results of the MIVM in the temperature range of 973-1 273 K under pressures of 15-200 Pa. The experimental results show that the content of Sn in vapor phase is 5x 10 6 （mass fraction） while in liquid phase it is 90% （mass fraction） under the operational condition of 1 073 K, 100 rain and 15 Pa. The experimental results are in good agreement with the predicted values of the MIVM for Zn-Sn binary alloy system.

Probing Molecular Interactions in 1-Butyl-3-methylimidazolium Chloride-Water and 2,6-Dimethoxyphenol Mixtures Using Attenuated Total Reflection Infrared Spectroscopy

Molecular interactions of the ternary mixtures of 1-butyl-3-methylimidazolium chloride （[C4C1im]Cl）-water-2,6-dimethoxyphenol （2,6-DMP, a phenolic monomer lignin model compound） were investigated in comparison with the [C4C1im]Cl-water binary systems through attenuated total reflection infrared spectroscopy. Results indicated that the microstructures of water and [C4C1im]Cl changed with varying mole fraction of [C4C1im]Cl （xIL） from 0.01 to 1.0. This change was mainly attributed to the interactions of [C4C1im]Cl-water and the self-aggregation of [C4C1im]Cl through hydrogen bonding. The band shifts of C-H on imidazolium ring and the functional groups in 2,6-DMP indicated that the occurrence of intermolecular interactions by different mechanisms （i.e., hydrogen bonding or π-π stacking） resulted in 2,6-DMP dissolution. In the case of xIL=0.12, the slightly hydrogen-bonded water was fully destroyed and [C4C1im]Cl existed in the form of hydrated ion pairs. Interestingly, the maximum 2,6-DMP solubility （238.5 g/100 g） was achieved in this case. The interactions and microstructures of [C4C1im]Cl-water mixtures influenced the dissolution behavior of 2,6-DMP.

Influence of Molecular Interaction on Crystallization Behavior of Glycine from Mother Liquor

The mother liquor for preparing industrial HCN was investigated, to analyze the side-products’ structure and influence of molecular interactions of side-products with glycine and solvent on the glycine’s crystallization process. The side-products（SPs） were super-branched oligmers with plenty of hydrophilic groups, which could affect the crystallization process by interactions such as hydrogen bond. Alcohol-water mixed solvent with different polyols could be used to weaken the SPs-glycine interaction and strengthen the SPs-water interaction, which help to improve the crystallization efficiency and purity. After optimization, SPs’ mass fraction in glycine could be reduced by 80% and the morphology of crystal particles could also be improved.

Characterization and manipulation of the photosystem Ⅱ-semiconductor interfacial molecular interactions in solar-to-chemical energy conversion

Semi-artificial photosynthesis interfacing catalytic protein machinery with synthetic photocatalysts exhibits great potential in solar-to-chemical energy conversion. However, characterizing and manipulating the molecular integration structure at the biotic-abiotic interface remain a challenging task. Herein,the biointerface molecular integration details of photosystem II(PSII)-semiconductor hybrids, including the PSII orientation, interfacial microdomains, and overall structure modulation, are systematically interrogated by lysine reactivity profiling mass spectrometry. We demonstrate the semiconductor surface biocompatibility is essential to the PSII self-assembly with uniform orientation and electroactive structure.Highly directional localization of PSII onto more hydrophilic Ru/Sr Ti O_(3):Rh surface exhibits less disturbance on PSII structure and electron transfer chain, beneficial to the high water splitting activity.Further, rational modification of hydrophobic Ru_(2)S_(3)/Cd S surface with biocompatible protamine can improve the hybrid O_(2)-evolving activity 83.3%. Our results provide the mechanistic understanding to the structure–activity relationship of PSII-semiconductor hybrids and contribute to their rational design in the future.

Comparison of the Molecular Interaction Volume Model with the Unified Interaction Parameter Formalism in the Fe-Cr-Ni Liquid Alloys at 1873 K

The molecular interaction volume model （MIVM） for a general ternary system was deduced in detail for further clarifying and understanding its general multicomponent expression. Both MIVM and the unified interaction parameter formalism （UIPF） can be used to predict the activities of solutes and solvents in the Fe-Cr-Ni liquid alloys. But the former employs only the infinite dilute activity coefficients, and the later is not applicable without the dilute binary and ternary interaction parameters. MIVM has a certain physical meaning from the viewpoint of statistical thermodynamics, so it is an alternative for the estimation of activity coefficients of the solutes and solvents in a dilute or finite concentration metal solution where the interaction parameters are absent or their accuracies are questionable.

Constant-Volume Heat Capacity of Mixed Supercritical Fluids and Molecular Interaction in the Systems

Constant-volume heat capacities of supercritical (SC) CO2, SC CO2-n-pentane, and SC CO2-n-heptane mixtures were determined at 308.15 K in the pressure range from 6 to 12 MPa. It was found that there is a maximum in each heat capacity vs pressure curve. Intermolecular interaction in the fluids was studied.

Free energy calculation of single molecular interaction using Jarzynski's identity method:the case of HIV-1 protease inhibitor system

Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics （SMD） simulations to dissociate the protease of human immunodeficiency type I virus （HIV-1 protease） and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.

How do molecular interactions affect fluorescence behavior of AIEgens in solution and aggregate states?

Molecular interactions are crucial in diverse fields of protein folding,material science,nanotechnology,and life origins.Although mounting experimental research controls luminescent behavior by adjusting molecular interactions in light-emitting materials,it remains elusive to correlate microscopic molecular interactions with macroscopic luminescent behavior directly.Here,we synthesized three red luminogens with subtle structural variation and investigated the influence of molecular interactions on their luminescent behavior in solution and aggregate states.Our results indicate that strongπ-πand D-A interactions in both dilute solution(between luminogen and solvent molecules)and aggregate(between luminogens)states cause the redshift in emission,while weak interactions(e.g.,Van der Waals,C–H…π,and C–H…F interactions)enhance the quantum yield.This work provides a thoughtful investigation into the complicated influence of various molecular interactions on luminescent behavior.

Transport of Propylene Carbonate-LiTFSI Electrolytes in P(VDF-HFP)Using Time-resolved ATR-FTIR Spectroscopy:Diffusion Coefficients and Molecular Interactions

The time-resolved attenuated total reflectance-Fourier transform infrared(ATR-FTIR)spectroscopy is employed to investigate the transport mechanism of gel electrolytes by monitoring the diffusion behavior of propylene carbonate-lithium bis(trifluoromethylsulfonyl)imide(PC-LiTFSI)solution through poly(vinylidene fluoride-co-hexafluoropropylene)(P(VDF-HFP))films.Fickian behavior has been observed for both TFSr and PC.Higher temperature leads to faster diffusion of TFSI'and PC,which could be related to the increased free volume in P(VDF-HFP)matrix and rapid molecular movements upon heating.Various molecular interactions among LiTFSI,PC and P(VDF-HFP)have been recognized.During the diffusion process,PC molecules,in the form of small clusters,can firstly diffuse through the P(VDF-HFP)film and interact with P(VDF-HFP)by dipole-dipole interaction,acting as the plasticizer.Then,Li+diffuses into P(VDF-HFP)with the help of ion-dipole interactions between Li+and C=0 of PC.Meanwhile,TFSI-diffuses through the polymer matrix in solvation states.In addition,slight ion-dipole interactions between Li+and P(VDF-HFP)have been observed as well.Results in this work contribute to a better understanding of transport process in gel polymer electrolytes for lithium-ion batteries and support the development of improved gel polymer electrolytes by rationally regulating molecular interactions.

Calculations of heat of solvation by a simple electrostatic approach to molecular interactions

An extremely simple formula to estimate the heat of formation of complexes between an ion and a polar molecule or between highly polar systems is presented.The formula is entirely electrostatic and the expression used is verified by means of perturbation theory.This formula is test- ed for several ion-molecule and molecule-molecule pairs.It is also applied to estimate the heat of hydration of simple salts.

Interaction of cetyltrimethylammonium bromide with drug in aqueous/electrolyte solution:A combined conductometric and molecular dynamics method study

Interaction between beta-lactum antibiotic drug ciprofloxacin hydrochloride(CFH)and cationic surfactant cetyltrimethylammonium bromide(CTAB)was performed conductometrically in aqueous as well as in the occurrence of different salts(NaCl,KCl as well as NH_4Cl)over the temperature range of 298.15–323.15 K at the regular interval of 5 K.CFH drug has been suggested for the treatment of bacterial infections such as urinary tract infections and acute sinusitis.A clear critical micelle concentration(CMC)was obtained for pure CTAB as well as(CFH+CTAB)mixed systems.The decrease in CMC values of CTAB caused by the addition of CFH reveals the existence of the interaction between the components and therefore it is the indication of micelle formation at lower concentration of CTAB and their CMC values further decrease in attendance of salts.A nonlinear behavior in the CMC versus T plot was observed in all the cases.The ΔG_m^0 values are found to be negative in present study systems demonstrated the stability of the solution.The values of ΔH_m^0 and ΔS_m^0 reveal the existence of hydrophobic and electrostatic interactions between CFH and CTAB.The thermodynamic properties of transfer for the micellization were also evaluated and discussed in detail.Molecular dynamic simulation disclosed that environment of water and salts have impact on the hydrophobic interaction between CFH and CTAB.In water and salts,CTAB adopts spherical micelle in which charged hydrophilic groups are interacted with waters whereas hydrophobic tails form the core of the micelle.This hydrophobic core region is highly conserved and protected.In addition,micelle formation is more favorable in aqueous Na Cl solution than other solutions.

Ionic Interactions in Molecular and Liquid States ofPolyvalent Metal Halides

Progress in the development of phenomenological models for the microscoplc interactions in the halides of polyvalent metals is reviewed, with main attention to neutral and ionized molecular states and to the melts of these materials. The following physical problems are discussed: (1)bond bending in the molecules of the alkaline-earth halides, (2) binding of molecular dimers and halogen transfer reactions relevant to the melts of trivalent metal halides, (3) stability of molecular ions in liquid mixtures of polyvalent metal halides and alkali halides, and (4) stabilityof molecular ions and reduced-valence states in molten cryolite under addition of sodium metal.

Diagnosis for the Interaction of Supersonic Molecular Beam with Plasma

Supersonic Molecular Beam Injection (SMBI) is a new fuelling method for Tokamaks and has recently been improved to enhance the flux of the beam and to make a survey of the cluster effect within the beam. There are a series of new phenomena, which implicate the interaction of the beam (including clusters) with the toroidal plasma of HL-1M Tokamak. The Ha signals from the edge show a regular variation around the torus. Around the injection port, the edge Hα signals are positive rectangular wave, which is consistent with that of the injection beam pulses. The edge electron temperature, measured with movable Langmuir probes, decreases by an order of magnitude and the density increases by an order of magnitude. Hα emission at the beam injection port, measured with CCD camera at an angle of 13.4 degrees to the SMBI line, shows many separate peaks within the contour plot. These peaks may show the strong emission produced by the interaction of the hydrogen clusters with the plasma. Hydrogen clusters may be produced in the beam according to the empirical scaling (Hagena) law of clustering onset, * = .here d is the nozzle diameter in μm, Po the stagnation pressure in mbar, To the source temperature in K, and k is a constant related to the gas species. If * > 100, clusters will be formed. In present experiment * is about 127.

Interaction of nonionic surfactant AEO_9 with ionic surfactants

The interaction in two mixtures of a nonionic surfactant AEO9 (C12H25O(CH2CH2O)9H) and different ionic surfactants was investigated. The two mixtures were AEO9/sodium dodecyl sulfate (SDS) and AEO9/cetyltrimethylammonium bromide (CTAB) at molar fraction of AEO9, A EO9 α =0.5. The surface properties of the surfactants, critical micelle concentration (CMC), effectiveness of surface tension reduction (γCMC), maximum surface excess concentration (Γmax) and minimum area per molecule at the air/solution interface (Amin) were determined for both individual surfactants and their mixtures. The significant deviations from ideal behavior (attractive interactions) of the nonionic/ionic surfactant mixtures were determined. Mixtures of both AEO9/SDS and AEO9/CTAB exhibited synergism in surface tension reduction efficiency and mixed micelle formation, but neither exhibited synergism in surface tension reduction effectiveness.

Molecular Structural Characterization and Quantitative Prediction of Reduced Ion Mobility Constants for Diversified Organic Compounds

Based on two-dimensional topological structures, a novel molecular electronegativity interaction vector with hybridization （MEHIV） was developed to describe atomic hybridization state in different molecular environments. Five quantitative models by MEHIV characterization and multiple linear regression modeling were successfully established to predict reduced ion mobility constants （Ko） of alkanes, aromatic hydrocarbons, fatty alcohols, fatty aldehydes and ketones and carboxylic esters. The correlation coefficients Roy by leave-one-out cross-validation are 0.792, 0.787, 0,949, 0.972 and 0.981, respectively, and the standard deviations SDcv are 0.067, 0.086, 0.064, 0.043 and 0.042, respectively. These results suggested that MEHIV is an excellent topological index descriptor with many advantages such as straightforward physicochemical meaning, high characterization competence, convenient expansibility and easy manipulation.