Confined fluid compressibility predicted using molecular dynamics simulation

Fluid compressibility is investigated using molecular dynamics simulation of three fluids with distinct molecular shapes confined to various film thicknesses and subject to a wide range of loads. The effects of film thickness and fluid structure are evaluated, and the simulated densities are compared to predictions of an empirical, bulk fluid compressibility model. Results show that thin films are less compressible than their bulk counterparts and that this difference is related to the effect of confinement on molecular ordering. Additionally, it is found that molecular dynamics simulation can predict bulk compressibility if the model film thickness is sufficiently large.     

Characterization of thin liquid films using molecular dynamics simulation

Various characteristics of a thin liquid film in its vapor-phase are investigated using the molecular dynamics technique. Local distributions of the temperature, density, normal and tangential pressure components, and stress are calculated for various film thicknesses and temperature levels. Distributions of local stresses change considerably with respect to film thicknesses, and interfacial regions on both sides of the film start to overlap with each other as the film becomes thinner. Integration of the local stresses, i.e., the surface tension, however, does not vary much regardless of the interfacial overlap. The minimum thickness of a liquid film before rupturing is estimated with respect to the calculation domain sizes and is compared with a simple theoretical relation.     

Analysis of lubrication failure using molecular simulation

Monte Carlo simulations of chain molecules are used to study lubricant film behavior in confined regions. Lubrication failure is studied under two possible scenarios. The first is desorption of the lubricant molecules from the gap between asperities driven by equilibrium thermodynamics with increasing temperature. The second is the physical removal (squeezing out) of lubricant molecules from between asperities in close proximity due to high loads on solid asperities. Using simulations in the grand canonical and grand isostress ensembles, combinations of load and increased temperature are evaluated for their potential to thermodynamically drive the system to a lubrication failure event.     

Evaluation of tribological behavior of Al-co-cr-fe-ni high entropy alloy using molecular dynamics simulation

High‐entropy alloys have been studied extensively for their excellent properties and performance, including outstanding strength and resistance to oxidation at high temperatures. This study employed molecular dynamics simulation to produce a high‐entropy alloy containing an equal molar ratio of Al, Co, Cr, Fe, and Ni and investigated the tribological behavior of the material using a diamond tool in a vacuum environment. We also simulated a AlCoCrFeNi high‐entropy alloy cooled from a high temperature molten state to 300 K in a high‐speed quenching process to produce an amorphous microstructure. In a simulation of nanoscratching, the cutting force–distance curve of high‐entropy alloys was used to evaluate work hardening and stick–slip. An increase in temperature was shown to reduce the scratching force and scratching resistance. Nanoscratching the high‐entropy alloy at elevated temperatures provided evidence of work hardening; however, the degree of work hardening decreased with an increase in temperature. And it can also be found that when the temperature is higher, the fluctuation of the cutting force curve is greater. SCANNING 34: 325–331, 2012. © 2012 Wiley Periodicals, Inc.     

Molecular dynamics simulation on nanotribological properties of molecular deposition film during the scan process

In this paper, a molecular dynamics simulation has been used to study the nanotribological properties of the molecular deposition film deposited on the Au (111) substrate during the scan process with an Au tip. The results show that the tilt angle and the potential energy of the molecules near the tip are both increased with decreasing distance between the tip and monolayer. Continuous slip also occurs during the slip stage. Furthermore, the regular stick-slip is in agreement with the spatial structure.     

Analysis of PFPE lubricating film in NEMS application via molecular dynamics simulation

Interfacial lubrication plays an important role in the functional performance of nanoelectrome-chanical (NEMS) systems. Here, we used molecular dynamics simulation to analyze the lubricating effect of a perfluoropolyether (PFPE) film to reveal the mechanism behind our experimental observations and understand the performance of the film. There was good agreement in the trends of the coefficients of friction between our simulation results and experimental characterizations. By studying the atomic motion, interfacial mechanics and polymer chain deformation, we found that PFPE films provide good lubrication because their linear flowability promotes surface reconstruction. Our simulations suggest that a high performance lubricant film needs to have low resistance to shear deformation, possess high linear flowability, promote surface reconstruction and adhere effectively to the substrates.     

替代工质R32和R290的对比研究

依据GB/T7725—2004规定的试验工况,分别对应用R32和R290的空调系统进行性能测试。在理论分析的基础上,依据试验数据,对比分析两种替代制冷剂的优缺点及其系统的改进方法。结果表明:R32单位容积制冷量高出R290约87%左右,相同制冷量下R290系统应使用更大排量的压缩机。R32具有较高的排气温度,并且R32系统相比R290系统,压比高出约7%,系统整体的能效比低约3.7%。R290系统换热器的压降要小于R32,有助于提高系统性能。但其可燃性远远大于R32,在安全设计方面有着更高的花费,系统初期改造投入比较高。     

R290水冷式冷凝器的设计与实验

针对R290的性能特点,设计了R290/CO2复叠式制冷循环的R290水冷式冷凝器;并在R290/CO2复叠式制冷循环实验台上进行实验,得到R290出口温度,冷却水出口温度及冷却水进出口温度差随冷却水流量和冷却水进口温度的变化关系,通过计算得到了R290和冷却水的对流换热系数随冷却水流量与冷却水进口温度的变化关系,得出了R290的对流换热系数对R290冷凝器换热性能影响较大,应加强R290侧的换热.     

R290替代R134a热泵热水器的性能分析与试验研究

分别对R290和R134a进行了热力学分析,采用R290对R134a成熟机组进行灌注量试验,节流元件匹配试验,不同环境温度下,R290试验机组对比变工况试验。理论及试验结果表明:R290在系统中的单位制热量约为R134a的1.37倍,R290的单位理论COP值约为R134a的94.2%;R290的制冷剂充注量为R134a的30.3%;R290专用试验机组制热性能平均为R134a成熟机组的1.27倍,COP整体略高于R134a成熟机组,尤其在低温方面(-5℃,0℃),平均为R134a成熟机组的1.05倍。     

R290/CO2制冷循环的能效分析与节能探讨

通过对R290／CO2复叠式制冷循环能效的理论分析，得出在一定的蒸发温度和冷凝蒸发器传热温差下，循环的总能量损失随低温循环冷凝温度变化并存在最小值，能效随低温循环冷凝温度变化并存在最大值。为提高循环的效率，应减少各个环节的能量损失，而R290高温循环压缩机所占的能量损失比例最大，因此减少R290压缩机的能量损失，节能效果更为显著。     

The effect of branching on slip and rheological properties of lubricants in molecular dynamics simulation of Couette shear flow

Molecularly thin liquid films of alkane in extreme conditions in a thin film lubrication regime have been investigated. To get an insight into the effects of molecular architecture in the behaviour of these thin lubricant films we have studied six different molecules, mainly isomers of C₃₀. In this work the effect of branching on rheological properties and behaviour of lubricant film is examined. Our study shows viscosity and normal stress effects depend on the degree of branching. Dynamics of the molecules and their orientation are also affected by the degree of branching. A weaker layering near the wall is observed for branched molecules. Slip between the wall and lubricant film also was larger for branched molecules. Branched molecules had less tendency to change their orientation under the flow. The results obtained here could be helpful in designing new lubricants at the molecular level.     

Exergy efficiency and irreversibility comparison of R22, R134a, R290 and R407C to replace R22 in an air conditioning system

This work presents an experimental comparison of exergy efficiency (EE), irreversibility at the process 1–2 (evaporator exit to compressor inlet), 2–3 (compressor inlet to condenser inlet), 3–4 (condenser inlet to expansion valve inlet), 4–5 (expansion valve inlet to evaporator inlet) and 5–1 (evaporator), and coefficient of performance (COP) of R22, and its substitutes R134a, R290 and R407C in vapor compression refrigeration system (VCRS) of an air conditioner. In addition, the effects of air temperature in the freezer with reference to environment states on irreversibility and EE have been investigated. At ?18°C air temperature in the freezer, 33°C reference environment state and 42% relative humidity refrigerants R22 and its substitutes R134a, R290 and R407C VCRSs the total irreversibilities are 665.7, 753.5, 582.1 and 677 W, and EEs are 22.9, 14.2, 26.5 and 20.6%, respectively. The refrigerant R290 is the best performer among candidate refrigerants but it suffers from flammability. Thus, R407C can considerably be used to replace R22.     

用相位差值判别Duffing振子相变的新方法

针对Duffing振子微弱信号检测中相变(即混沌态与大尺度周期态状态的转变)判别算法复杂、计算量大等问题,推导了对Holmes型Duffing振子的增量谐波法求解方程,根据计算结果分析了相变过程中系统解的谐波特性,利用系统解与周期策动力的相位变化规律,提出一种用相位差值来判别相变的新方法.数值仿真和实验测试表明,在强噪声背景下系统相轨迹波动严重,但该方法仍能对系统相变实时准确地判别.     

A molecular dynamics simulation of 3D rough lubricated contact

In this paper, a molecular dynamics simulation of three dimensional rough surface contact under different lubricated conditions was carried out. At atomic scale, mixed lubrication involves nano-asperity contact where the load is supported not only by asperities but also by a sufficient amount of confined lubricant. The contact area and pressure distribution of various lubricated conditions, e.g. dry, partially lubricated and fully lubricated, were presented. It has been found that cavities were formed between upper and lower surfaces under the load, and confined lubricant molecules were able to fill the cavity and support the load, resulting in the decrease of contact area and thus the protection of surface topography.     

Performance of R290 and R1270 for R22 applications with evaporator and condenser temperature variation

In this study, therma l performance of two hydrocarbon refrigerants of R290 and R1270 was measured in an attempt to substitute R22. They wer tested in a heat pump bench tester of 1 ton capacity with a hermetic rotary compressor. Water and water/glycol mixture were employed as the secondary heat transfer fluids in the test bench. All tests were conducted under the same external conditions simulating three different air-conditioning and heat pumping conditions. Test results show that the coefficient of performance of these hydrocarbon refrigerants is up to 11.5% higher than that of R22 under all conditions. Refrigeration capacity of R290 is up to 8.2% lower than that of R22 under normal air-conditioning and heat pumping conditions. Under extremely cold temperature conditions, however, the capacity of R290 is 5% higher than that of R22. On the other hand, the capacity of R1270 is similar to that of R22 under all conditions. Compressor discharge temperatures of these hydrocarbons are reduced by 14–31°C as compared to R22. The amount of charge is reduced up to 58% as compared to R22. Overall, these hydrocarbons provide good performance with reasonable energy savings without any environmental problems and thus can be used as long-term alternatives for residential air-conditioning and heat pumping applications.     

R290替代R22的解决方案综述及展望

作为一种兼顾环保、节能的制冷剂,R290与R22的标准沸点、凝固点、临界点等基本物理性质非常接近,具备替代R22的基本条件,拥有广阔的应用前景和市场价值。但由于其与空气混合能形成易燃易爆混合物,存在重大安全隐患,抑制了R290制冷产品的推广和应用。本文通过总结国内外学者对改善R290制冷系统所做的研究,分析了R290替代R22存在的弊端,对提高R290系统安全性的解决方案进行综述,并根据最新研究,分别从减少制冷剂灌注量、间接使用R290以及加入阻燃剂方面对今后的研究方向作出展望,以期推广R290在制冷产品中的使用。     

R290家用空调的替代与应用研究

通过对R290与其它几种家用空调制冷剂的热力性能分析与比较,得出R290具有良好的热力性能,其物理性质与R22极其相近,属于直接替代物。开发R290家用空调,对环境保护、节约能源有着很好的应用前景。     

结构系统广义可靠性及其数值仿真

建立了结构系统广义可靠性分析模型。根据随机变量可能同时具有随机性和模糊性的特点，分别提出了模糊强度一随机应力、随机强度一模糊应力和模糊强度一模糊应力情况下的模糊可靠性分析方法。同时，建立了结构系统为独立单元部件串联或并联组成的模糊可靠性分析模型。考虑到不同模糊随机变量组合下的可靠性积分一般不存在解析解的情况，提出了用仿真法计算可靠度数值解，并阐述了数值仿真的基本原理和步骤。     

R290制冷空调系统的现状与未来发展

详细分析和总结了国内外自然工质R290制冷空调系统的应用与研究现状。R290单位容积制冷量大、价格低廉、臭氧消耗潜值为0,全球变暖潜值很小,热力性能与常规制冷剂相比有明显的优势。R290制冷空调系统结构紧凑,制冷剂的充灌量少,金属材料的消耗少,设备的初投资少。随着R290应用技术研究的不断深入,环保制冷剂R290将拥有广阔的市场应用前景,在未来制冷空调系统中将显示出巨大的优越性。     

基于分子动力学的微纳米切削模拟研究进展

随着微纳米技术的发展,已经进入到微纳米科技时代,但微纳米加工领域的进一步发展却在一定程度上受到微纳米加工技术以及对微纳米加工机理缺乏认识的限制,随着微纳米加工尺度的减小,微纳米加工试验也越来越困难,现有的基于连续介质力学和剪切模型的理论分析方法已不能适用,而采用分子动力学模拟方法却能克服这些困难.通过分析国内外基于分子动力学微纳米切削加工模拟的研究现状,探讨了其研究现状的不足及未来发展的方向.