How attractive and repulsive interactions affect structure ordering and dynamics of glass-forming liquids

The charge effects on the hydrogen evolution reaction activity of the defected monolayer MoS2

“…S1, ESI †), is employed to minimize the spurious Coulomb interactions. 15,53 The defects in different states could only co-exist at the charge-state transition level. The charge-state transition levels between q 1 and q 2 of point a can be derived from the calculated formation energies, which are defined as [54][55][56] e q 1 =q 2 ð Þ¼ Hða;…”

“…11,12 It has been found that the charge states of defects vary as the Fermi level changes. [13][14][15][16] However, the density functional theory (DFT) calculations widely used for electrochemical reactions usually assume the catalysts to be neutral, and the effect of charge on the chemical reactivity is neglected. 11 Actually, the charge can significantly affect the reaction energetics.…”

Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines

“…A central result of classical theories of liquids is that fluid states' structure, dynamics, and statistical properties are determined mainly by short-ranged repulsive forces, while long-range attractions play second fiddle [1][2][3][4][5][6][7][8][9][10][11][12][13]. This simplification is behind the success of classical hard-sphere (HS) theories [3,[14][15][16][17] and, alternatively, the mapping to harsh effective inverse power-law potential [18][19][20][21].…”

“…The above-mentioned approaches lead to zeroparameter predictions of the shape of the solid-fluid coexistence line for a given system. Here, we study the harmonic-repulsive [29][30][31][32][33][34][35][36] and the Weeks-Chandler-Andersen (WCA) [3,11,12,[37][38][39][40][41][42][43] pair potentials, both of which approach the hard-sphere potential at low temperatures. We can use any reference state point for the isomorph theory of melting [44].…”

The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value

“…The mentioned choice is justified by the fact that the Lennard–Jones potential can be theoretically derived on the basis of the interactions between permanent and induced dipole moments. Consequently, those simple model systems were used to verification of the CNT 19 – 21 as well as also to study the influence of the attractive and repulsive intermolecular interactions on the crystallization tendency 22 – 28 . Reported studies suggest that the increase in the repulsion results in the decrease in the nucleation barrier and interfacial free energy 29 .…”