Nonlinear theory of combustion stability in liquid rocket engine based on chemistry dynamics

Detailed models of combustion instability based on chemistry dynamics are developed. The results show that large activation energy goes against the combustion stability. The heat transfer coefficient between the wall and the combust gas is an important bifurcation parameter for the combustion instability. The acoustics modes of the chamber are in competition and cooperation with each other for limited vibration energy. Thermodynamics criterion of combustion stability can be deduced from the nonlinear thermodynamics. Correlations of the theoretical results and historical experiments indicate that chemical kinetics play a critical role in the combustion instability.     

燃煤锅炉空气分级燃烧降低NOx排放的数值模拟

为了降低燃煤电站锅炉的NOx排放量，在阐述空气分级配风方法降低NOx生成机理的基础上，应用CFD计算软件FLUENT 6.0，对一台330?MW电站锅炉采用空气分级配风方式，对其炉内燃烧过程进行了冷态、热态的数值模拟。分析比较了NOx排放的测试数据与模拟数据。结果表明，旋流燃烧器对冲布置的锅炉炉内空气呈对称分布，炉内温度沿炉膛高度先升高，然后又略有降低。炉内燃烧区温度最高，O.2体积分数最低，NOx密度最高，随着炉膛高度的增加，温度和NOx密度逐渐降低。对现有锅炉在不进行结构改造和不增加设备投资情况下，通过对某些燃烧器功能的适当调整，运用空气分级技术达到了降低NOx的目的。     

煤燃烧中的汞转化模型和数值模拟

煤燃烧中汞高温下以单质形式存在,在烟道里随着温度降低,单质汞部分转化为二价汞,并再有部分汞吸附在灰渣中而被除尘设备收集,减少了环境的汞污染。针对煤燃烧汞的转化过程,用动力学模型和吸附模型结合来描述汞的转化机理,并用数值模拟方法研究了煤中氯的质量分数、烟气降温速率、烟气停留时间等因素的影响。结果表明,煤中氯的质量分数为0.08×10－6以上,烟气停留6s以上时,可以使汞的吸附率达到40％以上。对汞转化模型,用一组580MJ/h燃烧系统150℃烟道温度数据进行了验证,结果证实试验数据与计算数据能较好相符,模型具有一定的可靠性。     

微波化学温度模拟研究进展

在微波化学研究中,通过数学模拟分析微波作用在化学体系的温度分布及变化,有助于控制微波加热过程,了解微波与物质之间的相互作用机理.本文针对微波化学数值模拟的特点,系统介绍了各种方法及模拟过程,对数值模拟分析中的关键问题进行了讨论,综述了近年来数值模拟温度分布在微波化学中的应用,提出了目前的研究难点,并展望了发展趋势.     

兔子朊蛋白结构稳定性的分子动力学研究(英文)

朊蛋白病是一种能够对人类和动物带来致命影响,并具有高度传染性的神经退行性疾病.兔子是目前已经报道的哺乳类动物中对朊蛋白病免疫的少数几个物种之一.我们将分子动力学和操控式分子动力学模拟相结合,研究了兔子正常朊蛋白的结构稳定性;同时讨论了蛋白结构的收敛性及刚性分布,并揭示了兔子朊蛋白中关键二级结构的动力学以及受力各向异性特征,证实了兔子朊蛋白结构的稳定性特征.     

Kinetic models of natural gas combustion in an internal combustion engine

In this study, combustion of methane was simulated using four kinetic models of methane in CHEMKIN 4.1.1 for 0-D closed internal combustion (IC) engine reactor. Two detailed (GRIMECH3.0 & UBC MECH2.0) and two reduced (One step & Four steps) models were examined for various IC engine designs. The detailed models (GRIMECH3.0, & UBC MECH2.0) and 4-step models successfully predicted the combustion while global model was unable to predict any combustion reaction. This study illustrated that the detailed model sh...     

废木料焚烧炉燃烧过程的数值模拟

采用数值模拟方法研究了废木料焚烧炉的流动与燃烧状况，以预见不同条件下废木料燃烧与污染物的排放。应用RNG k-ε双方程模型联合几率分布函数（pdf）的组分输运方程，结合颗粒轨道模型对废木料焚烧炉进行数值模拟，计算结果揭示了各种燃烧条件下，燃烧室内的速度场和温度场分布及CO等浓度分布。仅供一次风的情况下，二燃室出口温度高，CO燃烬效果较差；在合适的二次风供给的情况下，总的过量空气系数较小，对燃烧效果改善明显。     

氯化钠对朊病毒结构稳定性影响的分子动力学研究

朊病毒疾病是由正常构象的PrPC转化为致病构象的PrPSc引起的一类可传染的蛋白质构象病.采用分子动力学模拟的方法研究了0～500mmol/L的NaCl溶液体系对人朊病毒构象影响并深入探讨了其分子机制.研究发现NaCl可以降低朊病毒的结构稳定性,并引起其α-螺旋含量的急剧降低.进一步的研究表明高浓度NaCl溶液体系能够显著破坏朊病毒螺旋1内部的重要盐桥Asp144-Arg148和Asp147-Arg151,同时明显降低其主要氢键Arg151 N:Asp147 O,Tyr150 N:Glu146 O,Tyr149 N:Tyr145 O和Arg148 N:Asp144 O的稳定性,并诱导朊病毒的疏水核心发生明显扩张,促使朊病毒整体稳定性的下降,这些可能是NaCl促进朊病毒构象转换的重要原因.     

Linear stability analysis of a reaction–diffusion model of solid-phase combustion

 The dynamic behavior of a reaction–diffusion model of solid-phase combustion is investigated by using the linear stability analysis method. The diffusion coefficients of the oxygen gas and the vapor of the combustible solid (Mg) are taken as two controlling parameters in the analysis. The bifurcation map obtained shows three dynamic regions. Region I only shows stable combustion. Regions II and III both show stable combustion and oscillatory combustion depending on the ratio of the two diffusion coefficients. Interestingly region II also shows a small range of a bistable state consisting of a stable focus and an oscillating state, which is like the critical phenomena in phase transitions. The results indicate that the occurrence of oscillating combustion requires that the value of the diffusion coefficient of the Mg vapor should be comparable to or less than that of the oxygen gas at the same temperature. Received: 6 November 2001 / Accepted: 25 March 2002 / Published online: 13 June 2002     

麋鹿朊蛋白结构稳定性的分子动力学研究

朊蛋白病是一种致命且具有高度传染性的神经退行性疾病.糜鹿是目前已经报道的哺乳类动物中较易发生朊蛋白病的物种之一.作者使用分子动力学和操控式分子动力学模拟相结合的方法对糜鹿正常朊蛋白的结构稳定性进行了研究.发现了麋鹿朊蛋白结构中的不稳定结构域分布以及热动力学性质,揭示了糜鹿朊蛋白稳定性的分子结构基础以及力学特征.     

基于分子对接的thanatin与NDM-1分子动力学模拟研究

耐碳青霉烯类抗生素的超级细菌给人类健康带来了严重威胁,其所携带的金属 β-内酰胺酶编码基因是耐药性的主要来源。NDM-1作为其中传播最广、活性最强的 β-内酰胺酶,其抑制剂的研发刻不容缓。具有广谱作用的抗菌肽thanatin对NDM-1展现出了较好的抑制效果,但抑制机理并不清楚。本文使用HPEPDOCK与Rosetta FlexPepDock服务器,将thanatin与NDM-1进行了分子对接,并使用Desmond软件包对对接模型进行了分子动力学模拟。结果表明,thanatin与NDM-1活性中心的Zn2+ 并无直接相互作用,而作为竞争性抑制剂结合于NDM-1的活性口袋,阻止抗生素分子进入活性口袋与Zn2+ 结合,从而抑制NDM-1的水解活性。本文为研发有效的NDM临床抑制剂探索了可行的方法。     

三维直接数值模拟部分预混发动机内的燃烧过程

采用三维直接数值模拟方法研究了一个类似于部分预混燃烧(PPC)发动机条件下高辛烷值燃料PRF70的着火过程。文章采用了简化的PRF化学动力学机理,包含33个组分和38步基元反应。计算中根据发动机的几何尺寸和真实运行工况加入了气缸内压缩/膨胀的效果,并考虑了燃料的两次喷射,其中第一次喷射形成了较均匀的混合气,第二次燃料喷射增加了混合物分层。研究发现,PPC的燃烧过程非常复杂,是均质压燃、预混燃烧和扩散燃烧三种主要燃烧模式的结合。在两次燃料喷射之间的区域为近化学计量比燃烧,是氮氧化物的生成区;而在化学计量比(φ)大于2的区域,混合不充分聚集了大量未燃碳氢和CO。文章使用Marching cube算法捕捉了三维火焰锋面随时间的变化。最后,使用反应锋面上高斯曲率(k_g)与平均曲率(k_m)的联合概率密度函数(PDF)以及平均曲率随时间变化的概率密度函数,揭示了球形火焰锋面和马鞍形火焰锋面的存在,前者占主要地位,并且随着燃烧的进行,负曲率增加,主要是因为中心的燃料浓区在逐渐消耗。     

甲烷水合物导热机理的分子动力学模拟

甲烷水合物导热系数是甲烷水合物勘探、开采、储运以及其他应用过程中一个十分重要的物理参数.我们采用平衡分子动力学（EMD）方法Green-Kubo理论计算温度203.15～263.15K、压力范围3～100MPa、晶穴占有率为0～1的sI甲烷水合物的导热系数,采用的水分子模型包括TIP4P、TIP4P-Ew、TIP4P-FQ、TIP4P/2005、TIP4P/Ice.研究了主客体分子、外界温压条件等对甲烷水合物导热性能的影响.研究结果显示甲烷水合物的低导热性能由主体分子构建的sI笼型结构决定,而客体分子进入笼型结构后,使得笼型结构导热性能增强,同时进入笼型结构的客体分子越多,甲烷水合物导热性能越强.研究结果还显示在高温区域（T〉TDebye/3）内不同温度作用下,所有sI水合物具有相似的导热规律.压力对导热系数有一定影响,尤其是在较高压力条件下,压力越高,导热系数越大.而在不同温度和不同压力作用过程中,密度的改变对导热系数的增大或减小几乎没有影响.     

Molecular dynamics simulation of the aggregation of colloidal particles

The spontaneous time evolution of systems containing N colloidal particles (N = 12, 24, 100) in a spherical cell of volume V at a constant volume fraction φ=0.1 was studied by a molecular dynamics method in the NVT ensemble. The starting velocities of the particles are allocated according to the Maxwell distribution at T=273 K.

Pairwise interaction of the particles was specified by molecular, electrostatic and elastic forces. The changes in the potential energy of the systems were calculated during the establishment of dynamic equilibrium. Coagulation takes place at sufficiently high values of the Hamaker constant. The value of the coefficient of Brownian diffusion, which is calculated from the half-time of coagulation, is found to be close to the known value for aqueous dispersions. The inclusion of electrostatic forces prevents coagulation.

The results obtained are in agreement with those obtained using theories of aggregate formation. Some structural characteristics of aggregates and stable systems are discussed.     

Constraint dynamics algorithm for simulation of semiflexible macromolecules

Semiflexible models are often used to study macromolecules containing stable structural elements. Based on rigid body dynamics, we developed a rigid fragment constraint dynamics algorithm for the simulation of semiflexible macromolecules. Stable structural elements are treated as rigid fragments. Rigid fragment constraints, defined as combinations of distance constraints and position constraints, are introduced to limit internal molecular motion to the required mode. The constraint forces are solved separately for each rigid fragment constraint and iteratively until all constraint conditions are satisfied within a given tolerance at each time step, as is done for the bond length constraint in the SHAKE algorithm. The orientation of a rigid fragment is represented by the quaternion parameters, and both translation and rotation are solved by the leap-frog formulation. We tested the algorithm with molecular dynamics simulations of a series of peptides and a small protein. The computation cost for the constraints is roughly proportional to the size of the molecule. In the microcanonical ensemble simulation of polyvalines, the total energy was conserved satisfactorily with time steps as large as 20 fs. A helix folding simulation of a synthetic peptide was carried out to show the efficiency of the algorithm in a conformational search. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1555–1566, 1998     

Molecular dynamics simulation of water near nanostructured hydrophobic surfaces: interfacial energies.

We present results from molecular dynamics simulations of water near structured hydrophobic surfaces. The surface structures reported herein are a planar alkane crystal as a reference and crystals with a hole and a protrusion of approximately 2.5 nm diameter and 0.5 nm depth or height. All indicators show that surface structuring increases the hydrophobicity: The water density is reduced near the structure elements, and the number of residual contacts between water and the surface decreases by about 40 % with respect to the planar surface. Thermodynamic integration shows that the interfacial energy of the structured surfaces is about 7 mJ m(-2) higher for structured surfaces than for the planar surface. The hydrophobicity increases by a similar amount for the hole and the protrusion geometries compared to the planar surface.     

Symposium overview computer simulation of inorganic solids

Summary A symposium on Computer Simulation of Inorganic Solids, organised by the Applied Solid State Chemistry Group Trust and by the Polar Solids Group of the Royal Society of Chemistry was held in London, in December 1988. Speakers at the forefront of research in computational techniques for simulation of inorganic solid materials reviewed the range of application of these methods and the prospects for future application to a largely non-specialist audience.The meeting was timely and well supported. The majority of the talks given are presented in this volume. This overview discusses the recent expansion of interest in solid state chemistry and the important role that computer simulation methods have played in this growth. The papers are summarised with especial reference to recent developments in solid state chemistry and materials science.     

基于分子模拟技术煤焦分子模型构建

煤、焦是过程工业的重要原料。因此,有必要深入了解煤、焦分子结构以揭示其反应性。采用Materials Studio 7.0软件,从分子层次研究煤、焦的分子结构。根据已报道的文献,构建煤、焦的初始结构;基于分子力学原理对这些结构进行优化,使得模型物性与煤、焦物性相符;基于退火模拟算法对模型进行优化,从而使得模型密度、元素分析数据与真实值吻合;基于能量最小化原理,对煤、焦模型再次优化,从而获得其稳定、真实的分子构型。由计算结果发现,模型的估算密度、元素组成与已报道一致,说明构建的模型是有效、合理的;在模型优化过程中,相对于其他能量而言,库伦能和范德华能起着重要的作用。因此可以推断在煤、焦热加工过程中,弱键占据主要地位。另外,本文采用分子模拟技术构建煤、焦模型的方法对于构建其他复杂大分子结构有着重要的借鉴作用。     

聚乙烯在石墨表面结晶的分子动力学模拟

采用分子动力学方法模拟了聚乙烯在石墨(001)表面的吸附和结晶过程;直观的给出了聚乙烯链被石墨(001)面吸附并诱导形成有序的片层晶体的过程;发现结晶温度对得到的有序结构中的聚乙烯链相对石墨表面的特定取向有影响(300 K和600 K时的取向方向不同);表面覆盖率影响聚乙烯吸附层的厚度,对取向的方向无影响.