A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD, and first principle simulations

Carbon nanotubes (CNTs), due to their exceptional magnetic, electrical and mechanical properties, are promising candidates for several technical applications ranging from nanoelectronic devices to composites. Young's modulus holds the special status in material properties and micro/nano-electromechanical systems (MEMS/NEMS) design. The excellently regular structures of CNTs facilitate accurate simulation of CNTs' behavior by applying a variety of theoretical methods. Here, three representative numerical methods, i.e., Car-Parrinello molecular dynamics (CPMD), density functional theory (DFT) and molecular dynamics (MD), were applied to calculate Young's modulus of single-walled carbon nanotube (SWCNT) with chirality (3,3). The comparative studies showed that the most accurate result is offered by time consuming DFT simulation. MID simulation produced a less accurate result due to neglecting electronic motions. Compared to the two preceding methods the best performance, with a balance between efficiency and precision, was deduced by CPMD.

Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study

To search for a high sensitivity sensor for formaldehyde (H2CO), We investigated the adsorption of H2CO on the intrinsic and Al-doped graphene sheets using density functional theory (DFT) calculations. Compared with the intrinsic graphene, the Al-doped graphene system has high binding energy value and short connecting distance, which are caused by the chemisorption of H2CO molecule. Furthermore, the density of states (DOS) results show that orbital hybridization could be seen between H2CO and Al-doped graphene sheet, while there is no evidence for hybridization between the H2CO molecule and the intrinsic graphene sheet. Therefore, Al-doped graphene is expected to be a novel chemical sensor for H2CO gas. We hope our calculations are useful for the application of graphene in chemical sensor.

Work and energy equations and the principle of generalized effective stress for unsaturated soils

The effective stress principle has been efficiently applied to saturated soils in the soil mechanics and geotechnical engineering practice; however, its applicability to unsaturated soils is still under debate. The appropriate selection of stress state variables is essential for the construction of constitutive models for unsaturated soils. Owing to the complexity of unsaturated soils, it is difficult to determine the deformation and strength behaviors of unsaturated soils uniquely with the previous single-effective-stress variable theory and two-effective-stress-variable theory in all the situations. In this paper, based on the porous media theory, the specific expression of work is proposed, and the effective stress of unsaturated soils conjugated with the displacement of the soil skeleton is further derived. In the derived work and energy balance equations, the energy dissipation in unsaturated soils is taken into account. According to the derived work and energy balance equations, all of the three generalized stresses and the conjugated strains have effects on the deformation of unsaturated soils. For considering these effects, a principle of generalized effective stress to describe the behaviors of unsaturated soils is proposed. The proposed principle of generalized effective stress may reduce to the previous effective stress theory of single-stress variable or the two-stress variables under certain conditions. This principle provides a helpful reference for the development of constitutive models for unsaturated soils.

Nonlinear dispersive wave problems

The nonlinear partial differential equations for dispersive waves have special solutions representing uniform wavetrains. An expansion procedure is developed for slowly varying wavetrains, in which full nonlinearity is retained but in which the scale of the nonuniformity introduces a small parameter. The first order results agree with the results that Whitham obtained by averaging methods. The perturbation method provides a detailed description and deeper understanding, as well as a consistent development to higher approximations. This method for treating partial differential equations is analogous to the "multiple time scale" methods for ordinary differential equations in nonlinear vibration theory. It may also be regarded as a generalization of geometrical optics to nonlinear problems.

To apply the expansion method to the classical water wave problem, it is crucial to find an appropriate variational principle. It was found in the present investigation that a Lagrangian function equal to the pressure yields the full set of equations of motion for the problem. After this result is derived, the Lagrangian is compared with the more usual expression formed from kinetic minus potential energy. The water wave problem is then examined by means of the expansion procedure.

The Equivalency Principle for Discounting the Value of Natural Assets: An Application to an Investment Project in the Basque Coast

25 p.

Optimisation of the first principle code Octopus for massive parallel architectures: application to light harvesting complexes

150 p.

Spin squeezing, macrorealism and the heisenberg uncertainty principle

169 p.

A prior for steepness in stock-recruitment relationships, based on an evolutionary persistence principle

Priors are existing information or beliefs that are needed in Bayesian analysis. Informative priors are important in obtaining the Bayesian posterior distributions for estimated parameters in stock assessment. In the case of the steepness parameter (h), the need for an informative prior is particularly important because it determines the stock-recruitment relationships in the model. However, specifications of the priors for the h parameter are often subjective. We used a simple population model to derive h priors based on life history considerations. The model was based on the evolutionary principle that persistence of any species, given its life history (i.e., natural mortality rate) and its exposure to recruitment variability, requires a minimum recruitment compensation that enables the species to rebound consistently from low critical abundances (Nc). Using the model, we derived the prior probability distributions of the h parameter for fish species that have a range of natural mortality, recruitment variabilities, and Nt values.