The oscillator strength has been calculated from a common set of compromised orbitals, instead of sets of the two separately optimized non-orthogonal orbitals for the two states involved in the transition. Inaccuracies of two types arose from the calculations were assessed by investigating simple atomic and molecular systems. 相似文献
Epoxy-timber composites have received increasing attention during the last decades because there are many advantages related to their uses as construction materials in applications such as timber bridges. However, the durability of epoxy-timber composites under outdoor conditions has become a concern for many epoxy resins. This study evaluated the chemical, thermal, and mechanical properties of two cured epoxies, the product of the diglycidyl ether of bisphenol A with 2,4-trimethyl-1,6-hexanediamine (DGEBA-TMDA) and the analogous resin prepared with the hydrogenated diglycidyl ether of bisphenol A (HDGEBA-TMDA), each mixed with 2?wt. % calcium sulfate (CS). We hypothesized that the use of CS, as an inorganic UV absorber, could decrease undesirable effects arising from exposure to UV light, moisture, and extreme temperatures.
An accelerated aging chamber simulated natural weathering for 1, 2, 3, 4, and 6?months. Chemical changes in cured epoxy systems over time in the presence and absence of CS fillers were determined using Fourier transform infrared spectroscopy (FT-IR). Thermal degradation profiles before and after exposure to accelerated weathering were followed by thermogravimetric analysis (TGA). The glass transition temperatures (Tg) before and after accelerated weathering were measured, and the effect of accelerated weathering on the surface morphology of the epoxy systems was investigated by scanning electron microscopy (SEM). In the presence of CS, after 6?months accelerated weathering the tensile strength of DGEBA-TMDA reduced by 23.8?±?2.4%, compared to 46.5?±?5.5% in its absence, while the corresponding values for HDGEBA-TMDA were 21.4?±?2.1% and 28.7?±?1.8%. 相似文献
Separations using methanol–water or acetonitrile–water mixtures at different temperatures have been well investigated in reversed-phase liquid chromatography. However, reversed-phase separation with dimethyl sulfoxide (DMSO)–water mixtures is much less studied. In this work, separations of polyhydroxybenzenes, phenol derivatives, benzene, toluene, ethylbenzene, and xylenes (BTEX), and polycyclic aromatic hydrocarbons (PAHs) with DMSO-modified subcritical water were performed at several temperatures to evaluate the effect of temperature on the elution strength of DMSO–water mixtures. The column efficiency obtained by using DMSO-modified subcritical water was also studied. Finally, the resolution of ethylbenzene and p-xylene was investigated. 相似文献
The first and second molal dissociation quotients of succinic acid were measured potentiometrically with a hydrogen-electrode, concentration cell. These measurements were carried out from 0 to 225°C over 25° intervals at five ionic strengths ranging from 0.1 to 5.0 molal (NaCl). The dissociation quotients from this and two other studies were combined and treated with empirical equations to yield the following thermodynamic quantities for the first acid dissociation equilibrium at 25°C: log K1a=–4.210±0.003; H
1a0
=2.9±0.2 kJ-mol–1; S
1a0
=–71±1 J-mol–1-K–1; and C
p1a0
=–98±3 J-mol–1-K–1; and for the second acid dissociation equilibrium at 25°C: log K2a=–5.638±0.001; H
2a0
= –0.5±0.1 kJ-mol–1; S
2a0
=–109.7±0.4 J-mol–1-K–1; and C
p2a0
= –215±8 J-mol–1-K–1. 相似文献
It has been shown, in the present investigation, that the two methods used to investigate the pore size distribution of unbleached
chemical pulps, i.e. inverse size exclusion chromatography (ISEC) and nuclear magnetic resonance (NMR), give different average
pore radius for the pores inside the fibre wall. This is due to the way in which these experiments are performed and the sensitivity
of the methods to different types of pores in the cell wall. It was also shown that the two methods gave different results
when changing the pH and the ionic strength of the pulp suspension. The pore radius, as detected with ISEC, decreased with
both increasing ionic strength and decreasing pH, indicating a loose structure of the exterior of the fibrillar network. However,
the pore radius as detected with NMR, was virtually unaffected when increasing the ionic strength, indicating a very rigid
structure of the interior of the fibre wall. Decreasing pH though, lead to a decrease in pore radius indicating that upon
protonation of the carboxylic groups in the fibre wall, the electrostatic repulsion is diminished and the average pore radius
decreases. The NMR technique was also used to study wet strength aid penetration into the fibre wall. It was shown that wet
strength aids with a small molecular weight, penetrated the fibre wall, as detected by a decrease in pore radius. It was also
shown that addition of different wet strength aids increased the tensile index of the sheet and decreased the fibre strength,
measured as zero span-strength of the sheets. 相似文献
On Tantalates and Niobates ‘rich in Cations’. On Na5TaO5 and Na5NbO5 Colourless, transparent single crystals of Na5TaO5 [annealed mixtures of Na2O, Li2O, and Ta2O5, Na : Li : Ta = 6.6 : 1.1 : 1, Ni-cylinder, 1000°C, 75 d] as well as Na5NbO5 [annealed mixtures of Na2O, Li2O, and Nb2O5, Na : Li : Nb = 6.6 : 1.1 : 1, Ni-cylinder, 1000°C, 75 d] have been prepared. Single crystal data show that both isotypic oxides represent a deformed variant of the NaCl-type of structure [Na5TaO5: 1154 from 1250 I0 (hkl), four-cycle diffractometer Philips PW 1100, ω2-θ scan, Ag? Kα , R = 4.88%, space group c2/c with a = 629.3(1) pm, b = 1025.4(2) pm, c = 1004.6(2) pm, b? 106.80(2)°, z = 4 and Na5NbO5: 998 from 1247 I0(hkl), four-cycle diffractometer Philips PW 1100, ω-2θ scan, Ag? Kα , R = 8.58% and Rw = 7.67%, space group C2/2 with a = 629.1(1) pm, b = 1024.4(2) pm, c = 1004.2(2) pm, b? = 106.80(2)°, Z = 4]. The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, the latter derived from Mean Effective Fictive Ionic Radii, MEFIR, as well as Charge Distribution, CHARDI, are calculated. 相似文献
The relationship between the 13C and 17O NMR chemical shifts and the dihedral energies (non-bonding interactions) of 1,4-dioxaspiro[4.4]nonane, 1,4-dioxa- and 6,10-dioxaspiro[4.5]decane, 1,4-dioxa- and 6,11-dioxaspiro[4.6]undecane, 1,5-dioxaspiro[5.5]undecane, 1,5-dioxa and 7,12-dioxaspiro[5.6]dodecane and 1,6-dioxaspiro[6.6]tridecane were analyzed. These data showed correlation of the non-bonding interactions with the chemical shift of the spiranic carbon, as well as a linear relationship between 13C and 17O. 相似文献
The hydrolysis of trimethyltin(IV) has been studied by potentiometry (H+ -glass electrode) and calorimetry in various salt media (NaNO3, NaCl, KCl, Na2SO4, and NaNO3—NaCl mixtures). The effect of ionic strength on the hydrolysis constants is accounted for by a simple Debye–Hückel type equation and by Pitzer equations. The results allow us to obtain H for hydrolysis and the temperature dependence of the Pitzer parameters. The resulting coefficients can be used to examine the speciation of (CH3)3Sn+ in multicomponent electrolyte solutions, such as natural waters, over a wide range of temperature and ionic strength. 相似文献