化学计算法

The control volume integration was applied to deduce the discrete expressions of the convection-diffusion equations. The staggered grid and SIMPLE algorithm were introduced to deal with coupling between pressure and velocity, and then the numerical computation expressions of such variables as fluid flow velocity and pressure were deduced. Using the backward difference method and incremental theory to discretize the governing equations for fields of chemical reaction, material structure and chemorheology, the numerical computation expressions of variables such as the monomer conversion, average molecular weight and fluid viscosity were constructed.

应用控制容积积分法导出了对流—扩散方程的离散表达式，引入交错网格技术与SIMPLE算法，实现了耦合的压力场与速度场的分离式求解，推导得到了流体的流动速度、压力等物理量的数值计算式；采用向后差分方法和增量方法，实现了化学反应场、材料结构场、化学流变场控制方程的离散，获得了反应转化率、聚合物平均相对分子质量、流体黏度等物理量的数值计算式。

Phosphorus generation fully originates from reduction reaction of hypophosphorous during EN process.

利用量子化学软件高斯03(G03)分子轨道理论中的从头计算法，计算了次亚磷酸在还原过程中可能的中间产物和过渡态的振动频率和总能量。

Applied quantum chemistry calculating method and a series of calculating program, ground state energies of Cu-O four bonds which was periodical structure unit of CuO〓 plane, were calculated.

应用量子化学ABINTIO计算法，采用系列程序，分别计算了Cu-O单键、线形Cu-O双键，以及Bi系超导体CuO〓面的周期性结构单元Cu-O四键，在不同的几何构型下的基态能量，并计算了相应于CuO〓面的Cu-O四键在平衡几何构型下的一系列激发态能量。

With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务，乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐，因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。