“第一动力”需要服务型政府

党的十九大报告提出"创新是引领发展的第一动力",这是为新时代发展动力指明方向。发展动力的转换需要改变原有赖以发展的制度基础,也需要与创新的特性结合起来。创新与发展型政府存在张力,因而,"第一动力"离不开政府向服务型政府转变。

资本助力福建现代农业发展对策思考——马克思“第一推动力”理论的视角

现代农业的本质决定了其发展离不开资本的"第一推动"和"持续推动"。强化资本市场对现代农业的支持,是强农惠农,加快社会主义新农村建设的重要条件和客观要求。本文以福建省为视域,分析涉农企业直接融资现状及其原因,提出完善资本市场,强化资本助力现代农业发展的对策。

Dynamic Simulation on Surface Hydration and Dehydration of Monoclinic Zirconia

The commonly used oxide-supported metal catalysts are usually prepared in aqueous phase,which then often need to undergo calcination before usage.Therefore,the surface hydration and dehydration of oxide supports are critical for the realistic modeling of supported metal catalysts.In this work,by ab initio molecular dynamics(AIMD)simulations,the initial anhydrous monoclinic ZrO_(2)(111)surfaces are evaluated within explicit solvents in aqueous phase at mild temperatures.During the simulations,all the two-fold-coordinated O sites will soon be protonated to form the acidic hydroxyls(HO_(L)),remaining the basic hydroxyls(HO^(∗))on Zr.The basic hydroxyls(HO^(∗))can easily diffuse on surfaces via the active proton exchange with the undissociated adsorption water(H_(2)O^(∗)).Within the temperatures ranging from 273 K to 373 K,in aqueous phase a certain representative equilibrium hydrated m-ZrO_(2)(¯111)surface is obtained with the coverage(θ)of 0.75 on surface Zr atoms.Later,free energies on the stepwise surface water desorption are calculated by density functional theory to mimic the surface dehydration under the mild calcination temperatures lower than 800 K.By obtaining the phase diagrams of surface dehydration,the representative partially hydrated m-ZrO_(2)(111)surfaces(0.25≤θ<0.75)at various calcination temperatures are illustrated.These hydrated m-ZrO_(2)(111)surfaces can be crucial and readily applied for more realistic modeling of ZrO_(2) catalysts and ZrO_(2)-supported metal catalysts.

Correlation between mixing enthalpy and structural order in liquid Mg−Si system

The mixing enthalpies and structural order in liquid Mg−Si system were investigated via ab-initio molecular dynamics at 1773 K.By calculating the transferred charges and electron density differences,the dominance of Si−Si interactions in the chemical environments around Si was demonstrated,which determined that the mixing enthalpy reached the minimum on Mg-rich side.In terms of Honeycutt and Anderson(HA)bond pairs based on the partial pair correlation functions,the attraction between Si−Si pairs and Mg atoms was revealed,and the evolution of structural order with Si content was characterized as a process of constituting frame structures by Si−Si pairs that dispersed Mg atoms.Focusing on tetrahedral order of local Si-configurations,a correlation between the mixing enthalpy and structural order was uncovered ultimately,which provided a new perspective combining the energetics with geometry to understand the liquid Mg−Si binary system.

First Principles Simulation of Molecular Oxygen Adsorption on SiC Nanotubes

We study the binding of molecular oxygen to a （5, 0） single walled SiC nanotube, by means of density functional calculations. The center of a hexagon of silicon and carbon atoms in sites on SiCNT surfaces is the most stable adsorption site for 02 molecule, with a binding energy of -38.22 eV and an average Si-O binding distance of 1.698 A. We have also tested the stability of the 02-adsorbed SiCNT/CNT with ab initio molecular dynamics simulation which have been carried out at room temperature. Furthermore, the adsorption of 02 on the single walled carbon nanotubes has been investigated. Our first-principles calculations predict that the 02 adsorptive capability of silicon carbide nanotubes is much better than that of carbon nanotubes. This might have potential for gas detection and energy storage.

Theoretical Simulations of Irradiation-Induced Sputtering at Tungsten Surface

The irradiation-induced sputtering and the structural damage at tungsten surface are investigated by using molecular dynamics simulations at the level of quantum mechanics. Our simulations indicate that the sputtered atoms appear when the energy of incident primary knock-on atom （PKA） is more than 200 eV and the incident angle of the PKA is larger than 65°. Meanwhile, the irradiation-induced vacancies are less when the incident angle of PKA is in the range of 45°-65°. So, the optimum incident angles of PKA are suggested to reduce the irradiation-induced damage of the W surface. Furthermore, we find that the interstitials contained in the systems accelerate the sputtering whereas the intrinsic vacancies suppress the sputtering when the PKA is near the defects.

Trapping and diffusion behaviors of helium at vacancy in iron from first principles

We investigate the structure,trapping,and diffusion behaviors of helium(He) at vacancy in a Fe single crystal using first-principles simulations.Vacancy with more space can provide the lower electron density region for He binding in comparison with intrinsic Fe,causing He to diffuse into the vacancy inner easily.We provide the quantitative microscopic studies related to the atomic-level thermo-kinetic trapping processes.Moreover,such physical viewpoint can be applied to other vacancy-like defects such as vacancy clusters,void and grain boundaries which can open a space with reduced electron density region to increase He binding in metals and metal alloys.

Neural network representation of electronic structure from ab initio molecular dynamics

Despite their rich information content,electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally under-utilized.We introduce a transferable high-fidelity neural network representation of such data in the form of tight-binding Hamiltonians for crystalline materials.This predictive representation of ab initio electronic structure,combined with machinelearning boosted molecular dynamics,enables efficient and accurate electronic evolution and sampling.When it is applied to a one-dimension charge-density wave material,carbyne,we are able to compute the spectral function and optical conductivity in the canonical ensemble.The spectral functions evaluated during soliton-antisoliton pair annihilation process reveal significant renormalization of low-energy edge modes due to retarded electron-lattice coupling beyond the Born-Oppenheimer limit.The availability of an efficient and reusable surrogate model for the electronic structure dynamical system will enable calculating many interesting physical properties,paving the way to previously inaccessible or challenging avenues in materials modeling.

Size-dependent elastic properties of thin films: surface anisotropy and surface bonding

Surface eigenstress and eigendisplacement models were used to investigate the surface stress, surface relaxation and surface elasticity of thin films with different surface orientations. Molecular dynamics simulations and first-principles calculations were conducted on face-centered cubic Au films with the focus on relaxation induced nonlinear initial deformation. The simu- lation results verify the theoretical predictions of the size dependency of surface energy density and surface stress, and the non- linear scaling law of the size-dependent Young＇s modulus of thin films. The mechanism of the size-dependent behaviors was further explored at the atomic bonding level with the charge density field. The Au atomic bonding at surfaces is enhanced compared to its interior counterpart and therefore the nominal Young＇s modulus of the Au thin films is larger when the film thickness is smaller.surface elasticity,

Nitrogen Isotopic Fractionation Related to Nitrification Capacity in Agricultural Soils

A laboratory-based aerobic incubation was conducted to investigate nitrogen （N） isotopic fractionation related to nitrification in five agricultural soils after application of ammonium sulfate （（NH4）2804）. The soil samples were collected from a subtropical barren land soil derived from granite （RGB）, three subtropical upland soils derived from granite （RQU）, Quaternary red earth （RGU）, Quaternary Xiashu loess （YQU） and a temperate upland soil generated from alluvial deposit （FAU）. The five soils varied in nitrification potential, being in the order of FAU 〉 YQU 〉 RGU 〉 RQU 〉 RGB. Significant N isotopic fractionation accompanied nitrification of NH4＋. 615N values of NH4＋ increased with enhanced nitrification over time in the four upland soils with NH4＋ addition, while those of NO3 decreased consistently to the minimum and thereafter increased. 515N values of NH4＋ showed a significantly negative linear relationship with NH4＋-N concentration, but a positive linear relationship with NO3-N concentration. The apparent isotopic fractionation factor calculated based on the loss of NH4＋ was 1.036 for RQU, 1.022 for RGU, 1.016 for YQU, and 1.020 for FAU, respectively. Zero- and first-order reaction kinetics seemed to have their limitations in describing the nitrification process affected by NH4＋ input in the studied soils. In contrast, N kinetic isotope fractionation was closely related to the nitrifying activity, and might serve as an alternative tool for estimating the nitrification capacity of agricultural soils.

Lattice Dynamics Study of Magnesium Chalcogenides

First-principles calculations,which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation,have been performed to investigate the structural,lattice dynamical and thermodynamic properties of zinc blende(B3) structure magnesium chalcogenides:MgS,MgSe and MgTe.The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations.We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure.Finally,by the calculations of phonon frequencies,some thermodynamic properties such as the entropy,heat capacity,internal energy,and free energy are also successfully obtained.