If you want to switch on equilibrium condensation, set model_eqcond=.true. In that mode, the code will be much slower, and also possibly unstable. Always start from large T and then lower T SLOWLY with successive calls. The code will create and expand "database.dat" automatically from th...
The elements of this row bear a strong family resemblance, particularly in terms of their valences, to the elements directly above them in the second row. Moreover, after eight members, the row terminates at the noble gas argon, with a closed set of 3s and 3p subshells. Potassium through...
Relative to dynamic compression, material in a heated DAC experiences high P–T conditions for orders of magnitude longer times and, in the case of polyethylene decomposition, likely influences the product mixture observed. Here, we report on the decomposition of HDPE at near equilibrium high ...
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL) - CalebBell/thermo
its performance was explored by studying a chemical reaction involving very far from equilibrium structures, and comprising thus a clear case of extrapolation. In interpolation domains, our model outperforms previously reported approaches44when predicting the atomic charges (Q) while using only 10% of...
Thermodynamic analogies in the IT-description of the stationary (equilibrium) and instantaneous (non-equilibrium) electron distributions in molecules and their constituent fragments are explored. The "horizontal" displacements in the mol... RF Nalewajski - 《Information Theory of Molecular Systems》 被...
These contrasting reports indicate a need for further studies to better understand the impact of different films on soil microbial communities since soil microbiota play a fundamental role in maintaining biological equilibrium and fertility (Ventorino et al., 2019). On the basis of these ...
In this work, in the spirit of the valence bond theory, we study correlations among the orbitals localised on individual atoms. Indeed, studying the two-orbital correlation pattern in molecular systems in equilibrium gives us the hint that the correlations must be related to the chemical bonds:...
We have taken the dipole moment to be zero when the vibrational coordinate is in its equilibrium position in both R and P electronic states. Relaxing this assumption will add terms of the form \({c}_{x}({\hat{a}}_{{{\rm{ph}}}+{\hat{a}}_{{{\rm{ph}}})\left|{x}_{i}\righ...
The current study aimed to optimize and improve the feeding value of Pleurotus ostreatus-fermented corn stover by evaluating the effects of five solid-state fermentation times and three in vitro fermentation periods on the chemical composition, dry matter disappearance (DMD), microbial mass and volatil...