Electric field effects on chignolin conformation

Effect of static external electric field on bulk and interfaces in organic solar cell systems: A density-functional-theory-based study

Phosphorene and graphene flakes under the effect of external electric field as an anode material for high-performance lithium-ion batteries: A first-principles study

Study on regulation effect of external electric field on energetic material 1-methyl-2,4,5-Trinitroimidazole

Energy dispersion and electron g-factor of quantum wire in external electric and magnetic fields with Rashba spin orbit interaction

The influence of environments (THF solvents and electric field) and molecular self-aggregations on the structure and optical properties of 4-(4-hydroxyphenylazo)nitrobenzene has been investigated by molecular dynamics (MD) simulations and quantum chemical calculations. Long-range electrostatic effects and the hydrogen bond interactions between the solute and the THF solvent molecules lead to the augments of nonlinear optical (NLO) response by about two times from the gas phase to THF solution, accompanied by considerable red-shift of more than 40 nm in the maximum absorption wavelengths of the ground (S(0)) and low-lying excited states (S(1), S(2), and S(3)). The solvated chromophore reorients quickly (within 300 ps) under external electric field of 1.0 V/nm, even when the direction of the applied electric field is antiparallel to the dipole moment of the solute. Nonequilibrium MD simulations demonstrate that the light-induced cis-trans isomerization in THF solution and external electric field need longer relaxation time (about 1.0 ps) than that in gas phase (about 500 fs). The dipole-dipole interactions and intermolecular hydrogen bonds facilitate the self-aggregations of solute molecules in solution. The V-shaped dimer exhibits higher hyperpolarizability value by about 1.2 times of the monomer, whereas the antiparallel alignment leads to a cancellation of dipole moment and hence dramatic decrease in hyperpolarizability (one-third of the monomer). However, the Boltzmann-weighted contribution to hyperpolarizability from these two aggregations (with 82% V-shaped and 18% antiparallel) is close to that of the monomer. Orientations of D-π-A dipoles in various environments and molecular aggregations are important to modulate the optical properties of materials.

To reveal the biochemical mechanism of pyruvic acid under the bioelectric currents, the effect of the external electric field on the intermolecular double-proton cooperativity migration was investigated for the dimer, accompanied by a comparison of the conformation transformation. The results indicate that the influences of the external electric fields on the transition state of the proton migration, i.e., the changes in the molecular structures, atoms in molecules, surface electrostatic potentials, and potential barriers, are closely related to the directions of the fields. The spatial order parameters of the conformation transformation of pyruvic acid can be quickly converged through the umbrella sampling and parameter averaging, thereby obtaining the potential energy surface of the potential of mean force. Under the strong external electric field, the barrier heights of the double-proton cooperativity migration are close to the free energy change of the conformation transformation, indicating the competition between the proton cooperativity transfer and conformation transformation. This study is of importance for revealing furthermore the essence of the competition between the proton migration and conformation transformation of the biomolecules stimulated by the bioelectric currents. The effects of external electric fields on the double-proton cooperativity migration reaction pathway, potential barrier, and rate constant of the pyruvic acid dimer were studied using the M06-2X/6-311++G**, M06-2X/aug-cc-pVTZ, and CCSD(T)/6-311++G(2d,p) methods by using Gaussian 09 packages. A chaotic finite temperature string model with enhanced sampling for molecular conformation transformation was constructed, and the free energy change of conformation transformation under external electric field was studied by the finite temperature string (FTS) method with the CHARMM22 force field from NAMD software packages and PLUMED program.

Effects of external electric and magnetic fields on the linear and nonlinear optical properties of InAs cylindrical quantum dot with modified Pöschl-Teller and Morse confinement potentials

The effects of external electric fields (EFs) on the magnetic state and substrate-mediated magnetic coupling between Mn dimers on Cu(1 1 1) have been studied using a first-principles theoretical method. The calculations show that a change in the ground-state magnetic order, from antiferromagnetic (AF) to ferromagnetic (FM), can be induced within an isolated Mn2 on Cu(1 1 1) by applying a moderately strong EF of about 1 V Å−1. The magnetic exchange coupling between pairs of dimers displays Ruderman–Kittel–Kasuya–Yosida-like oscillations as a function of the interdimer distance, which depend significantly on the magnetic order within the dimers (FM or AF) and on their relative orientation on the surface. Moreover, it is observed that applying EFs allows modulation of the exchange coupling within and between the clusters as a function of the intercluster distance. At short distances, AF order within the dimers is favoured even in the presence of EFs, while for large distances the EF can induce a FM order. EFs pointing outwards and inwards with respect to the surface favour parallel and antiparallel magnetic alignment between the dimers, resspectively. The dependence of the substrate-mediated interaction on the magnetic state of Mn2 is qualitatively interpreted in terms of the differences in the scattering of spin-polarized surface electrons.

In this work, by capitalizing on the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT) methods, it has been systematically studied that the excited state double intramolecular proton transfer (ESDPT) process and the photophysical properties of 1,8-dihydroxy-2-naphthaldehyde (DHNA) are affected by the distinct external electric fields (EEFs). The obtained intramolecular hydrogen bond (IHB) parameters containing bond lengths and angles, as well as infrared (IR) vibrational spectra demonstrate that IHB strength changes in the distinct EEFs. Moreover, not only do the potential energy surfaces (PESs) indicate that the ESDPT process of DHNA is stepwise, but also increasing the positive EEF results in a decrease in the energy barrier accordingly, while vice versa. The absorption and fluorescence spectra also undergo a corresponding red or blue shift in the EEF; for instance, when the EEF changes from +10 × 10-4 a.u. to +20 × 10-4 a.u., the fluorescence peak undergoes a blue shift from 602 nm to 513 nm in the keto2 form. In a nutshell, the ESDPT process of DHNA can be influenced by the EEF, which will serve as a reference in regulating and controlling proton transfer that causes luminescence.

Calcium channels are cell membrane proteins that play an important role in control the Ca ion flux through the membrane. In this study, the effect of external constant electric field on the dynamics of calcium ions in a L-type channel, located within a stochastically fluctuating medium, is modeled via the application of the molecular dynamics (MD) simulation method. The obtained results show that application of constant field of 0.03 V/nm did not show significant effect on the ions motion. On the other hand, when the channel is exposed to a constant electric field of strength 0.3 V/nm, the ions directional motion along the applied field is observed. Furthermore, it is found that no net motion is observed when the field direction is changed.

Using the density functional B3P86/cc-PV5Z method, the geometric struc- ture of AlH molecule under different external electric fields are optimized, and the bond lengths, dipole moments, vibration frequencies and other physical properties parameters are obtained. The potential energy curves under different external fields are also obtained by CCSD(T) method with the same basis set. These results show that the properties parameters and potential energy curves may change with different external electric field, especially in the reverse electric fields. The potential energy function without external electric field is fitted by Morse potential, and the poten- tial energy curves under different external fields are fitted using constructed potential model, which adopted the dipole approximation theory. It is found that the fitting parameters are good agreement with experimental values and the critical dissociation electric parameter is consistent with numerical calculation. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics and molecular cooling with Stark effect.

The rotational and translational response of cholinium benzoate, cholinium salicylate, piperazinium benzoate, and piperazinium salicylate to static and dynamic external electric fields was studied using non-equilibrium molecular dynamics simulations. The existence of strong intrinsic electric fields in the studied fluids requires intensities larger than 0.25 V Å(-1) to obtain remarkable changes in the fluids' properties, such as rotational motion, dipolar alignment, or ion diffusivities. Very effective dipolar alignment with the applied fields is obtained showing rotational motions in the direction of the applied field, increasing with field intensity and decreasing with field frequency. Translational movement is clearly improved by the applied fields specially for strong fields and low frequencies, which lead to ionic diffusivities increasing up to two orders of magnitude for the stronger fields in comparison with zero field situations, and thus, increasing remarkably fluids' electrical conductivity. The effect of external electric fields on the studied ionic liquids is weaker than in common imidazolium-based ionic liquids.

The effects of a static external electric field on the ground state electronic structure of a porphine-quinone (PQ) complex have been studied by using density functional theory (DFT). The energies of the excited states have been calculated with time-dependent density functional theory (TDDFT) and with the approximate coupled cluster singles and doubles (CC2) method. The geometries of porphine and quinone have been optimized with B3LYP. The influence of the external electric field on the PQ complex has been studied at six different intermolecular distances between 2.5 and 5.0 Å with the BH&HLYP functional. An external electric field clearly affects the orbitals localized mostly on quinone but not the orbitals localized on porphine. Additionally, the effect of the external field increases with the increasing intermolecular distance. The optical absorption spectrum of porphine obtained by using the BH&HLYP functional is consistent with the Gouterman model and with the spectrum previously calculated with CAM-B3LYP. The potential energy curves of the Q and B states and the lowest charge transfer (CT) states of the PQ complex calculated by using the BH&HLYP with TDDFT functional have also been compared with those obtained with the CC2 method. Both methods show that the lowest CT state is clearly above the Q states when no external field is applied. Therefore, when the Q states of a porphine-quinone system are excited, the conical intersection is not possible and cannot thus provide a path for electron transfer (ET). The calculations show that the Q and B states are affected by the field much less than the lowest CT state. Consequently, the calculations show that the CT state crosses the Q and B states at certain field strengths. Thus, it is possible that the external electric field triggers ET in porphine-quinone systems via conical intersection.

Electric field effects on the adsorption of formaldehyde molecule on the ZnO nanotube surface: A theoretical investigation

The behavior of ions in liquids confined between macromolecules determines the outcome of many nanoscale assembly processes in synthetic and biological materials such as colloidal dispersions, emulsions, hydrogels, DNA, cell membranes, and proteins. Theoretically, the macromolecule-liquid boundary is often modeled as a dielectric interface and an important quantity of interest is the ionic structure in a liquid confined between two such interfaces. The knowledge gleaned from the study of ionic structure in such models can be useful in several industrial applications, such as in the design of double-layer supercapacitors for energy storage and in the extraction of metal ions from wastewater. In this article, we compute the ionic structure in a model system of electrolyte confined by two planar dielectric interfaces using molecular dynamics simulations and liquid state theory. We explore the effects of high electrolyte concentrations, multivalent ions, dielectric contrasts, and external electric field on the ionic distributions. We observe the presence of non-monotonic ionic density profiles leading to a layered structure in the fluid which is attributed to the competition between electrostatic and steric (entropic) interactions. We find that thermal forces that arise from symmetry breaking at the interfaces can have a profound effect on the ionic structure and can oftentimes overwhelm the influence of the dielectric discontinuity. The combined effect of ionic correlations and inhomogeneous dielectric permittivity significantly changes the character of the effective interaction between the two interfaces.