First-principles calculations are used to study alloy effects on configurations, stability and water adsorption of PtRu_n-1(n=2-14) and H₂O-PtRu_n-1 (n=2-14) systems. It shows that substitution energy of a Pt atom to a Ru atom is low which manifests that Pt is easy to form alloy with Ru clusters. Compared with pure Ru_n cluster, alloy effects enhance adsorption energy of H₂O molecule on PtRu_n cluster, and H₂O molecule is not easy to release in molecular form from PtRu_n cluster. Considering van de Waals force, adsorption energy of water on PtRu₇ increased and dissociation barrier decreased, making it possible to split water on PtRu₇. In conclusion, PtRu_n is suitable to be catalyst for spliting water and producing hydrogen.

Propagation analysis often overrate uncertainty of numerical simulation, especially as many uncertain inputs exist. Taking advantage of the reality that calibration can reduce epistemic uncertainty of system-level numerical simulation, a method for uncertainty quantification is offered synthetically using comparison information based on available test data and additional propagation information of modeling and simulation. An example with virtual test is displayed in which the method is demonstrated and validated.

According to demands of uncertainty quantification for reliability certification, in hierarchy of complex engineering system and development from calibration, verification & validation to prediction ability of modeling & simulation (M&S), the principle and method of uncertainty quantification of M & S are investigated. An example on detonation process is shown in which the ideas are demonstrated.

We investigate non-s bound states in a screen Coulomb potential V(r)=-λ exp(-αr)/r,with different algorithms.The Schrödinger equation is solved using 4-step Runge-Kutta Method and Monte-Carlo approach.We analyzed errors of the MCH method.The energy spectrum and wave function in ground state and excited state agree well with those of 4-step Runge-Kutta method.

A stripedly distributed transfer function method with infinite elements is introduced, which is used to analyze the guided waves in optical channel waveguides. Two kinds of infinite elements are provided conesponding to analytic direction and discrete direction. In order to simplify the expression of the infinite elements, second order equations of transfer function is chosen with account taken of the character of Helmholtz equation. Numerical results are presented for rectangular waveguides and compaied with those of other methods. The results show the advantage of this method.

A derivate's formula is presented based on the analytical discrete method and can achieve arbitrary order of accuracy firstly.It is combinated with Roe's flux differential splitting technique and high accuracy flux filter midmod,to construct a kind of nonoscillatory shock-capturing method with high order of accuracy and high resolution.