VIII.D Phase Equilibrium Calculations Using Activity Coefficients With this definition of the partial molar excess Gibbs free energy and the activity coefficient, the fugacity of a species in a liquid mixture can be computed from: (55)f¯iL(T,P,x)=xiγi(T,P,x)fiL(T,P) where the fugac...
The optimal structures of (1,2-PDA, 1,2-PPD, 1,2-PDA + 1,2-PDA, 1,2-PPD + 1,2-PPD and 1,2-PDA + 1,2-PPD) were obtained from the previous calculations. On this basis, the weak interactions existing between the individual subsets were investigated using Multiwfn, VMD software, ...
In all of these calculations we assume an ambient temperature (T) of 300 K and a magnetic field (BS) of 0.25 Gauss. Varying conditions of atmospheric temperature and magnetic field can be accounted by the observation that differential circular polarization intensity ΔI(λ) and EE are ...
p = 0.593). For five subjects, with more than half of the responses missing, calculations of weekly scores were considered unreliable and excluded. Twenty-two additional subjects had ≤10% missing responses (10/22 had only 1 missing item): median substitution was used for imputation and c...
A modification of the Martin (1979) equation of state suitable for vapour-liquid equilibrium calculations is presented. The temperature dependence of this ... WL Kubic - 《Fluid Phase Equilibria》 被引量: 77发表: 1982年 Excess molar enthalpies of steam?n-hexane and steam?n-heptane up to 698....
Low-level activation of sGC is achieved by the stoichiometric binding of NO (1-NO) to the heme cofactor, while much higher activation is achieved by the binding of additional NO (xsNO) at a non-heme site. Addition of the allosteric activator YC-1 to the 1-NO form leads to activity ...
adsorption layers. The width of AB in the\(z\)direction,\({z}_{AB}\), is around 0.38 nm, similar to the LJ diameter of methane molecules, while methane adsorption is considered to be single-layered. Previous theoretical calculations on LJ fluid adsorption in nanopores reveals that the ...
We show by explicit model calculations, that the excess charge accumulates on small protrusions and creates a strong electric field, which attracts the Li$^+$ ions, induces further growth on the tip and finally the formation of dendrites. Even a small tip consisting of a few atoms will ...
and D.H. performed the impact calculations, all authors analysed the results, and S.A. and J.M. wrote the paper with help from all authors. Corresponding authors Correspondence to Susan C. Anenberg or Joshua Miller. Ethics declarations Competing interests The authors declare no competing ...
· as a transient intermediate is consistent with the kinetic scheme inferred from our experiments. However, we note that ab initio calculations predict a strong optical absorption signature35at ~780 nm for hydrated H3O·, inconsistent with the experimentally observed absorption band at ~1.6 μ...