建立了一个表面自由能计算模型，实现对基于毛细管力流体自装配系统表面自由能的计算。
The fluidic self-assembly system using the capillary forces is probed into in my thesie finally. A purely geometric model is built to calculate the difference in surface free energy.
常用的理论计算方法包括量子化学、分子力学、分子动力学、蒙特卡洛方法及自由能计算方法等。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
但是，在这些条件下，这些物理量，如果我们考察自由能的变化,例如在恒定的温度和压强下，我们仍然可以计算。
Whereas under these conditions, these quantities, if you look at free energy change, for example at constant temperature and pressure, H you can still calculate H.
让我们通过计算出，混合物中自由能的变化，使问题更加清楚。
Let's see that a little more explicitly by just calculating out the free energy change of mixing.
这总是涉及到计算，适当的自由能，以及这些自由能在过程中如何变化。
And it's always going to come down to calculating the appropriate free energy, and how it changes in the process.
我们克服了数学上的一些困难，在高维情形里计算了动态黑洞的自由能和熵。
We overcome some difficulty in mathematics and calculate the free energy and the entropy of black hole in high dimensions space-time.
本文给出了最小自由能法的计算步骤、程序流程及言例。
This paper presents the steps, program chart and computing example of the minimum free energy method.
并计算了活度系数和超额吉布斯自由能。
Activity coefficients and excess Gibbs free energies are calculated.
常用的计算自由能的方法有热力学微扰法及热力学微积分法等。
The usual means of computing free energy are thermodynamic perturbation, thermodynamic differentiation and etc.
溶剂自洽反应场方法的计算结果表明同类配合物的脑吸收值取决于绝对水化自由能；
The calculations of self-consistent reaction field (SCRF) method illustrated that the brain uptakes of the complexes relied on their absolute hydrate free energies.
模拟计算结果表明液固自由能差越大，越有利于冷凝传热。
The calculated results indicate that the heat transfer coefficient increases with the surface free energy difference increasing.
根据上述分布函数和大形变机理，分别计算了三种网和总网的弹性形变自由能。
Basing on the above model of networks for TPUE and the mechanism of large deformation the elastic free energy of deformation for three kinds of networks were calculated.
由此计算了热核物质和有限核的状态方程，每核子熵及每核子自由能。
The energy, entropy, free energy per nucleon and the equation of state for hot nuclear matter and hot finite nuclei are calculated, compared and analysed.
从各个角度对膜的亲水性能作了定量研究，提出了水合数与表面自由能的计算方法。
Quantitative study of the hydrophilicity of the grafted membranes, evaluate the hydration number and surface free energy of the membranes.
运用最小自由能原理，研究了超高温热化学烧蚀的计算方法。
The principle of minimum free energy method was analyzed. The calculation method of thermal chemical ablation was studed.
作者提出了用稳态退火实验来校验计算的自由能图在一些重要成份点的相对能态的合理性。
Steady state thermal annealing was proposed by the authors as a means to check the relevance of the calculated free energy diagrams at some important compositions.
根据最小自由能法原理，推导出一维迭代法，计算硫蒸气中各分子态组分的平衡分区与组成。
According to the minimum Gibbs energy principle, a calculation method for equilibrium partial pressure and composition of molecule component has been derived.
模型计算结果表明液固表面自由能差越大、接触角滞后越小则越有利于冷凝传热。
The simulation results indicated that heat transfer coefficient increased with increasing surface free energy difference and decreasing contact Angle hysteresis.
用基于线性响应近似的自由能预测方法计算胰蛋白酶和苯酰氨类抑制剂的结合自由能。
Binding affinities of a series of benzamide inhibitors for trypsin were evaluated by molecular dynamics (MD) simulations using a linear response approach.
采用最小自由能法计算研究了邻苯二甲酸二丁酯(DBP)对双基发射药燃烧生成游离碳的影响规律。
By using computational method of minimum free energy, the effects of dibutyl phthalate (DBP) on combustion carbon residue of double-based propellant were studied.
本文采用基于线性响应近似的自由能预测方法计算了胰蛋白酶和苯酰氨类抑制剂的结合自由能。
The binding affinities of a series of benzamide inhibitors with trypsin were evaluated by molecular dynamics (MD) simulations with a linear response approach.
应用点阵动力学的方法计算了一维纳米晶体的熵、热容以及振动自由能等，发现纳米晶体的熵比单晶的熵值高，这些结果可以用纳米晶体的特殊结构来解释。
Its thermal properties were calculated by means of lattice dynamics. It has been found that the entropy and specific heat of nanocrystalline are higher than that of single crystal.
论文采用统计求和法推导出系统自由能的表达式，利用系统自由能对粒子数取最小值的原理得到计算电离度的沙赫方程。
And the equation to calculate ionization rate is obtained at the base of the principle that the system free energy is the least versus the particle number.
采用分子动力学模拟和MM -PBSA相结合方法计算了HIV蛋白酶和抑制剂的结合自由能。
In this paper, the binding free energy between HIV protease and inhibitor is calculated by molecular dynamics simulation with MM-PBSA method.
建立了一种计算模型，用于计算基于毛细管力流体自装配系统表面自由能。
A purely geometric model is built to calculate the difference in surface free energy of fluidic self-assembly system using the capillary forces.
建立了一种计算模型 ，用于计算基于毛细管力流体自装配系统表面自由能。
The water content of attraction and capillary decreased with the increase of the matrix suction, which consisted of attraction and capillary powers.
建立了一种计算模型 ，用于计算基于毛细管力流体自装配系统表面自由能。
The water content of attraction and capillary decreased with the increase of the matrix suction, which consisted of attraction and capillary powers.
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