The intermolecular interaction mechanism is analyzed, and the results are used to derive a general semiempirical formula for the strain energy of a helical polymer molecule in nonlinear approximation. Formulas are given for the homogeneous straining of specific polymers. The relationship between the ...
Strain Formula This article deals with the strain formula and its derivation. When a particular force acts on an object, individuals usually concern themselves about how the object would move afterward. However, what such individuals fail to consider is how theforcemight affect the structure of the...
From the calculated α2F(ω) and λel−ph, we estimated the superconducting transition temperature using the semi-empirical McMillan-Allen-Dynes formula60,61: Tc=ωlog1.2exp[−1.04(1+λel−ph)λel−ph−μ∗(1+0.62λel−ph)] (2) ...
Elastic tensor atom-atom potential calculations for molecular crystals: carbon dioxide (CO2) The non-bonded interatomic interactions are described by (exp-6-1) potential energy functions. Strain energy curves and surfaces are fitted with polynomial ... P Pavlides,D Pugh,KJ Roberts - 《Journal of...
Since 18251, compounds with the molecular formula C6H6—most notably benzene—have been the subject of rigorous scientific investigation2–7. Of these compounds, 1,2,3-cyclohexatriene has been largely overlooked. This strained isomer is substantially (ap
The high strain offset the potential negative effect of low stress on energy absorption. Table 1.10. Results of energy absorption in SHPB tests. AAC specimenImpact pressure (MPa)Strain rate ε˙(s−1)Energy absorption W (kJ/m3)ηp AAC-0 0.2 67.3 447.2 51.4% 0.4 142.4 1046.9 34.9% 0.6 ...
where Fint is the intrinsic Helmholtz free energy, ρi and μi are the local number density and chemical potential of component i, respectively, and ψi is the local external potential (Yang et al., 2010). For some coals the swelling/shrinkage displays strong anisotropy, with more swelling ...
We call nonlinear dilatational strain gradient elasticity the theory in which the specific class of dilatational second gradient continua is considered: those whose deformation energy depends, in an objective way, on the gradient of placement and on the gradient of the determinant of the gradient of...
G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785-789(1988). [8] VandeVondele, J., Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem....
Furthermore, the development of a novel tolerance factor formula provides a valuable tool for predicting the stability of yet unknown perovskite materials, paving the way for further research and potential applications in this exciting field [37]:(2)τG=RX⟨RB′,B⟩−nA[nA−RA≮RB′,B...