Self-assembled lamellar structures composed of block copolymers are simulated by molecular dynamics. The response of a bulk system to external shear is investigated, in particular, the average energy, the entropy production, and the stability of the lamellae's orientation. We distinguish two orientations, a parallel orientation in which the normal to the lamellae sheets lies in the direction of...

We theoretically study the field-free molecular orientation by a multicolor laser field with a superposition of the fundamental wave and its harmonics. It is shown that the molecular orientation will be up to a maximum value pumped by the four-color laser field at the same laser intensity, and the molecular orientation direction and its degree can be controlled by varying the carrier-envelope p...

We show by using molecular dynamics simulations that a water overlayer on charged graphene experiences first-order ice-to-liquid (electromelting), and then liquid-to-ice (electrofreezing) phase transitions with the increase of the charge value. Corresponding to the ice-liquid-ice transition, the variations of the order parameters indicate an order-disorder-order transition. The key to this nove...

Hyper-Rayleigh scattering (HRS) is sensitive to long-range molecular orientation correlation in isotropic liquids composed of dipolar molecules. Measurements of the polarization, angle, and spectral dependence for HRS from liquid nitrobenzene (NB) are analyzed to determine the NB molecular orientation correlations at long range. The longitudinal and transverse orientation correlation functions ...

Molecular orientation in vapor-deposited organic semiconductor films is known to improve the optical and electrical efficiencies of organic light-emitting diodes, but atomistic understanding is still incomplete. In this study, using all-atom simulation of vapor deposition, we theoretically investigate how the molecular orientation depends on various factors such as the substrate temperature, mo...

In a molecular beam experiment we have measured the sticking probability of NO at Ni( lO0) as a function of coverage and molecular orientation. The NO molecules in the 2 1 1, H1/212, 1⁄2> ground state are state selected by use of an electrostatic hexapole. The orientation was produced by a homogeneous electric field. The initial sticking probability is found to be higher for N-end collisions. T...

this study extends prior researches by exploring the effect of organizational orientations on export performance. building on the already extensive literature, we developed a model of relationship. a total of 120 usable questionnaires were received from the iranian food industry smes. the results indicated that entrepreneurial orientation, market orientation and learning orientation positively ...

The shear-induced molecular orientation of a nematic liquid crystal, 5CB (4-pentyl-4′-cyanobiphenyl) was studied in a newly-developed apparatus in which the liquid crystal was confined between optical windows at a film thickness that is continuously variable. The molecular orientation was measured in situ during shear in the presence and absence of DC electrical bias between the two surfaces. I...

We describe the construction of a model complex of the cellobiohydrolase I (CBH I) cellulase from Trichoderma reesei bound to a cellulose microfibril in an aqueous environment for use in molecular dynamics (MD) simulations. Preliminary characterization from the initial phases of an MD simulation of this complex is also described. The linker sequence between the two globular domains was found to...