分子动力学模拟在塑料材料中迁移研究现状

目的概述分子动力学模拟方法应用于小分子物质在食品塑料包装材料中迁移研究的应用进展。方法综合近20年国内外分子动力学模拟方法在小分子扩散行为的研究进展。结果采用分子动力学模拟方法不仅可以定性地描述小分子在食品塑料包装材料中的扩散行为,而且能模拟聚合物材料的一些结构与性能,分析影响小分子迁移行为的因素,确定小分子的扩散系数。结论分子动力学模拟方法在食品塑料包装材料迁移研究应用中仍存在许多尚未完善与尚未研究的部分,包括通过分子动力学模拟计算所得扩散系数与实验值、半经验公式计算值有差异,在复合膜中模拟应用较少等方面。     

聚合物中小分子扩散的分子动力学模拟

采用分子动力学(MD)方法,以研究低聚体在聚甲基丙烯酸甲酯中的扩散为例,通过分析高分子链长、低聚体含量、聚合度和温度对扩散系数的影响,揭示小分子在聚合物中扩散过程.通过比较扩散系数的模拟值与实验值,发现两者比值在4左右.为获得小分子在聚合物中的扩散系数提供了一种较好的方法.     

液态Pb-Cu合金结构与扩散性质的分子动力学模拟

通过分子动力学方法模拟液态Pb-Cu合金的熔体结构,得到液态合金的对相关函数曲线、配位数和相关半径,并用于分析合金熔体内部的结构。同时将NRTL方程与分子动力学方法结合,提出一种计算合金互扩散系数的新方法,使用该方法计算得到了Pb-Cu合金的自扩散与互扩散系数,并分析了熔体结构对合金扩散性质的影响。     

聚合物共混相容性分子动力学模拟进展

本文简要介绍了分子模拟方法和分子动力学方法.着重从分子动力学模拟角度介绍如何模拟聚合物共混相容性的方法,引入了溶解度参数和Huggins-Flory相互作用参数的概念以及分子动力学模拟的具体方法.文章综述了分子动力学模拟在研究聚合物共混相容性的国内外的现状及应用;并对分子动力学模拟的发展趋势作了展望.     

材料摩擦磨损分子动力学模拟的研究进展

随着新技术的发展以及材料服役环境的日益复杂化,传统的试验研究已经不能满足人们对摩擦磨损的认识需求,因此必须借助数值模拟方法来研究材料的摩擦磨损行为.特别是随着近年来原子尺度理论模型的不断完善和计算机运算能力的不断提高,分子动力学模拟已经成为研究材料摩擦磨损行为和机制的重要方法.本文详细综述了材料摩擦磨损分子动力学模拟的国内外研究现状.首先阐述了分子动力学模拟中势能函数的建立;其次介绍了材料摩擦磨损分子动力学模拟常用的接触模型;然后概述了采用分子动力学模拟方法研究接触面积、载荷、温度、速度和晶体取向等因素对材料摩擦磨损的影响;最后指出了目前材料摩擦磨损分子动力学模拟中存在的一些问题,并对未来发展方向进行了展望.     

分析食品包装材料迁移模型中的扩散系数

在食品包装材料化合物的迁移模型中,扩散系数是决定模型预测性的重要参数之一.介绍了Piringer聚合物通用模型和Vrentas-Duda自由体积理论模型两种预测扩散系数的模型公式,并分析讨论了两模型中的相关参数和扩散系数的影响因子(如温度、分子结构、多组分等).同时,总结了实验用以测量扩散系数的4种方法,如核磁共振法等.与实验方法相比,模型预测更为节约、方便.     

氧气在 PVDF 片材中扩散的分子动力学模拟

目的研究气体在PVDF片材中的扩散。方法采用分子动力学模拟方法研究了氧气在其片材中的扩散行为,得到氧气在PVDF片材中的扩散系数,并讨论了时间、聚合度、温度及残余压力对扩散系数的影响。结果模拟时间太短对模拟结果不利,应以大于1000 fs为宜。当聚合度由400增加到800时,扩散系数由4.77×10-6cm2/s下降到1.78×10-6cm2/s;当温度从298 K提高到303 K时,扩散系数由1.06×10-6cm2/s增加到1.42×10-6cm2/s;当残余压力由60 kPa增大到100 kPa时,扩散系数由7.07×10-6cm2/s下降到3.06×10-6cm2/s。结论氧气在PVDF片层中的扩散系数随聚合度和残余压力的增大而变小,随温度的提高而变大。     

分子动力学模拟的计算及应用

主要介绍分子动力学模拟的来源,从分子动力学的运动方程出发,详细介绍分子动力学模拟过程中的数据分析方法:有限差分法,分子动力学模拟所适用的系综,以及最后对于模拟数据的热力学性质的计算。     

材料科学中的分子动力学模拟

概述了几种常见条件下分子动力学模拟方法以及边界条件的选取、有关的有限差分技术、势函数的发展、温度和压力控制,介绍了分子动力学模拟技术在吸附性能、薄膜生长以及晶体缺陷等研究方面的成果.     

PVD薄膜生长的Monte Carlo模拟

蒙特卡罗(Monte Carlo,MC)和分子动力学是模拟薄膜生长的两种基本方法.本文结合各种PVD技术的工艺特点,介绍了薄膜生长的Monte Carlo模拟.详尽地总结了载能粒子沉积薄膜生长的Kinetic Monte Carlo模型和算法.最后指出建立精细的模型、算法并适当应用分子动力学是提高模拟可靠性的方法.     

利用衰减全反射红外光谱检测聚合物薄膜中各组分的扩散系数

利用ATR-FTIR法分析聚乙二醇组分在聚乙二醇/聚乙烯共混物薄膜中的组成和结构,建立了以峰面积比为测试基准的扩散方程,描述了聚乙二醇组分在聚乙烯基体中的迁移扩散行为,计算了140℃退火处理时,不同分子量的聚乙二醇组分在聚乙烯基体中的扩散系数.     

Diffusion as a tool of measuring temperature inside a capillary

Application of capillary electrophoresis (CE) to temperature-sensitive biomolecular interactions requires knowledge of the temperature inside the capillary. The simplest approach to finding temperature in CE employs a molecular probe with a temperature-dependent parameter. Up until now only spectral parameters of molecular probes were utilized for temperature measurements in CE. The arbitrary nature of spectral parameters leads to several inherent limitations that compromise the accuracy and precision of temperature determination. This paper introduces the concept of finding temperature in CE through the measurement of a nonspectral parameter of the molecular probeits diffusion coefficient. Diffusion is a fundamental property of molecules that depends only on the molecular structure of the probe, the nature of the environment, and the temperature. It is ideally suited for temperature measurements in CE if an approach for measuring the diffusion coefficient in a capillary with high precision is available. This work first develops an approach for measuring the diffusion coefficient in a capillary with a relative standard deviation of as low as 2.1%. It is then demonstrated that such precise measurements of the diffusion coefficient could facilitate accurate temperature determination in CE with a precision of 1 degrees C. This new method was used to study the effect on temperature of different amounts of joule heat generated and different efficiencies of heat dissipation. The nonspectroscopic nature of the method makes it potentially applicable to nonspectroscopic detection schemes, for example, electrochemical and mass spectrometric detection.     

Relationship between the Kubelka-Munk scattering and radiative transfer coefficients

The relationship between the Kubelka-Munk (K-M) and the transport scattering coefficient is obtained through a semi-empirical approach. This approach gives the same result as that given by Gate [Appl. Opt.13, 236 (1974)] when the incident beam is diffuse. This result and those given by Star et al. [Phys. Med. Biol.33, 437 (1988)] and Brinkworth [Appl. Opt.11, 1434 (1972)] are compared with the exact solution of the radiative transfer equation over a large range of optical properties. It is found that the latter expressions, which include an absorption component, do not give accurate results over the range considered. Using the semi-empirical approach, the relationship between the K-M and the transport scattering coefficient is derived for the case where the incident light is collimated. It is shown that although the K-M equation is derived based on diffuse incident light, it can also represent very well the reflectance from a slab of infinite thickness when the incident light is collimated. However, in this case the relationship between the coefficients has to include a function that is dependent on the anisotropy factor. Analysis indicates that the K-M transform achieves the objective of obtaining a measure that gives the ratio of absorption to scattering effects for both diffuse and collimated incident beams over a large range of optical properties.     

Nonlinear diffusion in spinodal decomposition: a numerical solution

The numerical solution of the one-dimensional nonlinear diffusion equation with a negative diffusion coefficient (up-hill diffusion) by a five-point approximation central difference scheme is considered. The stability criteria are discussed in detail and a numerical solution is provided for a specific case in which the time evolution of a periodic composition wave is presented with growth eventually leading to a stationary configuration. A critical comparison of the numerical solution with existing analytical solutions is shown. This leads to a simple semi-empirical growth law for studying the kinetics of spinodal decomposition in alloys.     

Numerical analysis of moisture vapor diffusion in asphalt mixtures using digital images

The presence of moisture in asphalt mixtures is detrimental to their performance, e.g., softening the asphalt binder and weakening the aggregate-binder bond. One of the mechanisms of moisture transport, and the focus of this study, is molecular diffusion. Moisture diffusion occurs in response to a concentration gradient. The objective of this study was to estimate the diffusion coefficient of moisture vapor in asphalt mixtures by using finite element (FE) and finite difference (FD) numerical algorithms that employ digital images to discretize the composite. X-ray computed tomography was used to characterize the microstructure of laboratory-prepared specimens and provide the required three-dimensional digital images, which were segmented into three phases: air voids, a mixture of asphalt binder and the fine aggregate fraction, and coarse aggregates. Individual diffusion coefficients were assigned to each phase and the effective diffusion coefficient for the composite was computed using the numerical algorithms. The outcome was compared against experimental values. The effective diffusion coefficient for the asphalt mixtures obtained using the FD method showed closer agreement with the experimental data, while the FE results overestimated the experimental measurements in all cases.     

Hierarchical approach to modelling of liquid-crystalline polymers

Summary Liquid-crystalline polymers exhibit fascinating structure at many size scales. This paper describes how computer models at different size scales can be linked together by a hierarchical approach to give a better understanding of the properties and behaviour of these materials. The atomic scale is considered first, where semi-empirical molecular orbital techniques are used to calculate the torsional energy functions associated with rotating the backbone bonds of the polymer. Secondly, entire chains are simulated using a Monte Carlo technique based on the torsional energy functions to deduce the persistence length of the polymer of interest. A theoretical relationship enables the Frank elastic constants to be determined from the persistence length. The elastic constants may then be used as input parameters for models both to predict microstructure and to help understand the role of defects in the shear flow of these materials. The hierarchical approach provides a meaningful framework within which data obtained from small-scale models are used to parameterise models at a larger scale.     

Thymol在不同分子链长度塑料膜中的释放动力学模拟

目的利用分子动力学模拟并分析不同PVA分子链长度下thymol的释放过程和释放机理。方法研究基体为聚乙烯醇(PVA),添加抗菌剂thymol共建PVA/thymol聚合物模型,进行分子动力学模拟,分别从均方位移、扩散系数、自由体积角度研究分子链长度分别为40,80,160下thymol在PVA聚合物中的释放过程。结果 thymol分子在PVA中的自由体积分数会随着分子链长度的增加而减小,thymol分子在PVA中的扩散系数也会相应减小,这是因为分子链越长,分子间的相互作用力越大,束缚了链的运动性。结论不同分子链长度对于包装材料抗菌剂中的释放具有重要影响。在同等条件下,短链结构中thymol分子在PVA中容易释放,且做缓慢蠕动运动而非跳跃扩散运动。     

Numerical model of the scattering of a gaseous and dispersed impurity in the atmosphere

A numerical model of the transfer of a gaseous and dispersed impurity in the atmosphere is described. The model is based on the semi-empirical stationary equation of turbulent diffusion in the boundary layer of the atmosphere with account for the gravitational deposition of particles. The altitude profiles of the coefficient of turbulent diffusion and of the wind velocity are approximated according to the Monin-Obukhov theory and the data obtained by Byzova with her coworkers. The atmosphere stratification is determined on the basis of standard meteorological data. The model is compared with experimental data and with well-known techniques used to calculate the propagation of impurity in the atmosphere. __________ Translated from Inzhenerno-Fizicheskii Zhurnal, Vol. 81, No. 5, pp. 907-911, September–October, 2008.