Phase equilibria and plate-fluid interfacial tensions for associating hard sphere fluids confined in slit pores

The excess Helmholtz free energy functional for associating hard sphere fluid is formulated by using a modified fundamental measure theory [Y. X. Yu and J. Z. Wu, J. Chem. Phys. 117, 10156 (2002)]. Within the framework of density functional theory, the thermodynamic properties including phase equilibria for both molecules and monomers, equilibrium plate-fluid interfacial tensions and isotherms of excess adsorption, average molecule density, average monomer density, and plate-fluid interfacial tension for four-site associating hard sphere fluids confined in slit pores are investigated. The phase equilibria inside the hard slit pores and attractive slit pores are determined according to the requirement that temperature, chemical potential, and grand potential in coexistence phases should be equal and the plate-fluid interfacial tensions at equilibrium states are predicted consequently. The influences of association energy, fluid-solid interaction, and pore width on phase equilibria and equilibrium plate-fluid interfacial tensions are discussed.

Synthesis and spectroscopic study of mesoporous aluminum methylphosphonate foam templated by dibutyl methylphosphonate

New types of templates and novel interactive mechanisms between template and framework are very important for creating porous materials. In this work, by using neutral dibutyl methylphosphonate as a template, an inorganic-organic hybrid mesoporous material, aluminum methylphosphonate, was prepared. The as-synthesized material was studied by P-31 magnetic angle spinning nuclear magnetic resonance (MAS NMR), Al-27 MAS NMR, C-13 CP/MAS, FT-IR spectroscopy, thermogravimetry (TG), differential thermal analysis (DTA), and transmission electron microscopy. After thermal treatment at 673 K and 10 mmHg for 2 h, hybrid mesoporous foam was obtained. The transformation process was investigated by FT-IR. TG-DTA results indicate that the methyl group bonded to the framework keeps intact up to 792 K under air and 823 K under nitrogen. The characterization results from nitrogen gas adsorption-desorption measurements show that the BET surface area and the Barrett-Joyner-Halenda desorption cumulative pore volume of the foam are 90 m(2) g(-1) and 0.32 cm(3) g(-1) respectively. (C) 2003 Elsevier Inc. All rights reserved.

Magnesium-Based 3D Metal-Organic Framework Exhibiting Hydrogen-Sorption Hysteresis

A new magnesium metal-organic framework (MOF) based on an asymmetrical ligand, biphenyl-3,4',5-tricarboxylate (H3PT) has been synthesized and structurally characterized. MOF Mg-3(BPT)(2)(H2O)(4) (1) consists of 10 hexagonal nanotube-like channels and exhibits pronounced hydrogen-sorption hysteresis at medium pressure.

Acid catalyzed synthesis of ordered bifunctionalized mesoporous organosilicas with large pore

Thiol-functionalized mesoporous ethane-silicas with large pore were synthesized by co-condensation of 1,2-bis(trimethoxy-sily)ethane (BTME) with 3-mercaptopropyltrimethoxysilane (MPTMS) using nonionic oligomeric polymer C1H (OCH(2)-CH(2))(10)OH (Brij-76) or poly(alkylene oxide) block copolymer (P123) as surfactant in acidic medium. The results of powder X-ray diffraction (XRD), nitrogen gas adsorption, and transmission electron microscopy (TEM) show that the resultant materials have well-ordered hexagonal mesoscopic structure with uniform pore size distributions. (29)Si MAS NNR, (13)C CP-MAS NMR. FT-IR, and UV Raman spectroscopies confirm the attachment of thiol functionalities in the mesoporous ethane-sificas. The maximum content of the attached thiol group (-SH) in the mesoporous framework is 2.48mmol/g. The ordered mesoporous materials are efficient Hg(2+) adsorbents with almost every -SH site accessible to Hg(2+). In the presence of various kinds of heavy metal ions such as Hg(2+), Cd(2+), Zn(2+), Cu(2+) and Cr(3+), the materials synthesized using poly(alkylene oxide) block cooollxmier (Pluronic 123) g(2+), as surfactant show almost similar affinity to Hg(2+), Cd(2+), and Cr(3+), while the materials synthesized using ofigomeric polymer C(18)H(37)(OCH(2)CH(2))(10)OH (Brij-76) as surfactant exhibit high selectivity to Hg(2+). (C) 2004 Elsevier Inc. All rights reserved.

Ab Initio Study Of Zno-Based Gas-Sensing Mechanisms: Surface Reconstruction And Charge Transfer

Density functional theory (DFT) calculations were employed to explore the gas-sensing mechanisms of zinc oxide (ZnO) with surface reconstruction taken into consideration. Mix-terminated (10 (1) over bar0) ZnO surfaces were examined. By simulating the adsorption process of various gases, i.e., H-2, NH3, CO, and ethanol (C2H5OH) gases, on the ZnO (10 (1) over bar0) surface, the changes of configuration and electronic structure were compared. Based on these calculations, two gas-sensing mechanisms were proposed and revealed that both surface reconstruction and charge transfer result in a change of electronic conductance of ZnO. Also, the calculations were compared with existing experiments.

Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study

To search for a high sensitivity sensor for formaldehyde (H2CO), We investigated the adsorption of H2CO on the intrinsic and Al-doped graphene sheets using density functional theory (DFT) calculations. Compared with the intrinsic graphene, the Al-doped graphene system has high binding energy value and short connecting distance, which are caused by the chemisorption of H2CO molecule. Furthermore, the density of states (DOS) results show that orbital hybridization could be seen between H2CO and Al-doped graphene sheet, while there is no evidence for hybridization between the H2CO molecule and the intrinsic graphene sheet. Therefore, Al-doped graphene is expected to be a novel chemical sensor for H2CO gas. We hope our calculations are useful for the application of graphene in chemical sensor.

Gas-phase isothermal chromatography with short-lived technetium isotopes

In order to study the gas-phase chemical behavior of transactinides, an on-line isothermal chromatography apparatus has been developed and applied to separate short-lived technetium isotopes in the form of TcO3 from fission products. The fission products from a Cf-252 source were continuously and rapidly transported through the capillary to the isothermal chromatography apparatus using the N-2/KBr gas-jet techniques. Volatile oxide molecules were formed at the reaction zone kept at 900 degrees C since a trace amount of oxygen existed in the N-2 carrier gas. With the new developed isothermal chromatography apparatus, a selective separation of Tc from fission products was achieved. After isothermal chromatographic separation, Tc-101,Tc-103,Tc-104,Tc-105,Tc-106,Tc-107,Tc-108 were dominantly observed together with their Ru daughters in the gamma-spectrum, The chemical yields of Tc-101, and Tc-104 and Tc-105 isotopes with longer half-lives are about 55-57%, and those of Tc-103, Tc-106 and Tc-108 isotopes with shorter half-lives dropped down to 25-28%. The adsorption enthalpy of the investigated compounds on quartz surfaces was determined to be -150 +/- 5 kJ/mol by fitting the measured retention curves with a Monte Carlo model. The observed species of technetium oxide is attributed to TcO3, which is in good agreement with previous experimental results. That means our system worked properly and it can be used to investigate the gas-phase chemical behavior of transactinides.

Rarefied Gas Flows in Micro-Channels

利用基于分子模型的统计模拟方法--信息保存方法(IP)统计模拟了实验条件下微槽道气体流动,仔细讨论了用IP方法模拟长槽道稀薄气流时遇到的问题,并给出了解决的方法,即采取守恒形式的控制方程避免质量流量计算误差积累,并利用超松弛方法使收敛过程加速。将IP计算结果与压力分布和质量流量实验数据进行了比较。

Application of Electrical Resistance Tomography System to Monitor Gas/Liquid Two-Phase Flow in a Horizontal Pipe

The Electrical Resistance Tomography (ERT) technique possesses great potential in monitoring widely exiting industrial two/multi-phase flow. For vertical pipe flow and inclined pipe flow, some application studies with exciting results have been reported, but there is rarely a paper regarding the application of ERT to horizontal gas/liquid pipe flow. This paper addresses this issue and proposes a smart method, Liquid Level Detection method, to conventional ERT system. The enhanced ERT system using the new method can monitor horizontal pipe flow effectively and its application is no longer restricted by the flow conditions. Some experimental results from monitoring an air/water slug pipe flow are presented.

Characteristics of Micronozzle Gas Flows

The fluid characteristics of gas flows in the micronozzle whose throat height is 20 μm were investigated by the direct simulation Monte Carlo (DSMC) method. In a series of cases, the dependence of mass flux on the pressure difference was gained, and the DSMC's results show good agreement with the experimental data. The comparison of mass flux and the Mach number contours between the DSMC and Navier-Stokes equations adding slip boundary also reveals quantitatively that the continuum model will be invalid gradually even when the average Knudsen number is smaller than 0.01. As one focus of the present paper, the phenomenon of the multiple expansion-compression waves that comes from the nozzle's divergent part was analyzed in detailed.

Study of Gas Combustion in a Vented Cylindrical Vessel

Complicated interaction of a flame front with a turbulent flow induced by venting is studied during combustion of the stoichiometric propane/air mixture in a relatively large vented cylindrical vessel. Flame position, its shape, and combustion pressure were measured as a function of time and vent parameters. The experimental data were used to verify numerical simulation of the combustion process. The proposed numerical model satisfactorily simulates the main features of combustion in a closed and vented vessel such as flame configuration, flow and temperature fields, and pressure variation pattern. Simulated velocity and temperature distribution are very useful pieces of information because they are not available from experiments.