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The effects of external electric field (Efield) on chemical reactions were studied with the reactive molecular dynamics (ReaxFF MD) simulations by using the oxidation of toluene as a model system. We observed that Efields may greatly enhance the oxidation rate of toluene. The initial reaction time of toluene is also reduced remarkably in Efields. A stronger Efield leads to a faster oxidation rate of toluene. Further studies reveal that the applying of a Efield may result in the oxidation of toluene at 2100 K which is otherwise not able to happen when the Efield is not present. The oxidation rate of toluene at 2100 K in a Efield is comparable with the oxidation rate of toluene at 2900 K when the Efield is not applied. In addition, Efields were observed to significantly enhance the occurrence of the initial radical generation for different pathways of toluene oxidation but they do not seem to favor any of the pathways. Finally, Efields do not seem to enhance the polarization of toluene during its transition state, which suggests that a polarizable charge equilibration method (PQEq) method might be needed to take the effects of Efields into consideration.

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a b s t r a c tThe mixture theory is employed to the analysis of surface-wave propagation in a porous medium saturated by two compressible and viscous fluids (liquid and gas). A linear isothermal dynamic model is implemented which takes into account the interaction between the pore fluids and the solid phase of the porous material through viscous dissipation. In such unsaturated cases, the dispersion equations of Rayleigh and Love waves are derived respectively. Two situations for the Love waves are discussed in detail: (a) an elastic layer lying over an unsaturated porous half-space and (b) an unsaturated porous layer lying over an elastic half-space. The wave analysis indicates that, to the three compressional waves discovered in the unsaturated porous medium, there also correspond three Rayleigh wave modes (R1, R2, and R3 waves) propagating along its free surface. The numerical results demonstrate a significant dependence of wave velocities and attenuation coefficients of the Rayleigh and Love waves on the saturation degree, excitation frequency and intrinsic permeability. The cut-off frequency of the high order mode of Love waves is also found to be dependent on the saturation degree.

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The nature of closed-shell AuI···AuI attraction is still a conundrum in theoretical chemistry. However, for Au2F2 with a zigzag conformation, the d10–d10 closed-shell interaction between the AuF monomers is demonstrated as a coordinate covalent bond. Chemical bonding analysis reveals that the strong AuI···AuI attraction is caused by the participation of the extraordinary active 5d orbital of Au. Based on our study, one of the 5d orbitals of the Au atom is activated to hybridize with its 6s and 6p orbitals to form hybridized dsp2 orbitals, where each Au atom is both an electron donor (Lewis base) and acceptor (Lewis Acid) in dimerization. Actually, the closed-shell AuI···AuI interaction in the zigzag conformation of Au2X2 (X = F, Cl, Br, I, or NH2) is covalent. Our results provide a rather simple but clear-cut example, where mysterious AuI···AuI attractions can be possibly explained by the covalent bond theory.

Spatial frequency (SF) contents have been shown to play an important role in emotion perception. This study employed event-related potentials (ERPs) to explore the time course of neural dynamics involved in the processing of facial expression conveying specific SF information. Participants completed a dual-target rapid serial visual presentation (RSVP) task, in which SF-filtered happy, fearful, and neutral faces were presented. The face-sensitive N170 component distinguished emotional (happy and fearful) faces from neutral faces in a low spatial frequency (LSF) condition, while only happy faces were distinguished from neutral faces in a high spatial frequency (HSF) condition. The later P3 component differentiated between the three types of emotional faces in both LSF and HSF conditions. Furthermore, LSF information elicited larger P1 amplitudes than did HSF information, while HSF information elicited larger N170 and P3 amplitudes than did LSF information. Taken together, these results suggest that emotion perception is selectively tuned to distinctive SF contents at different temporal processing stages.