SU-8光刻胶玻璃化转变温度及力学性能的分子动力学模拟

基于COMPASS分子力场,经过分子聚合,能量最小化和退火模拟等构建SU-8光刻胶模型。利用分子动力学的研究方法,模拟研究了SU-8胶的玻璃化转变温度及其主要的影响因素;同时计算了在室温条件下交联SU-8胶的杨氏模量、泊松比、剪切模量、体积模量等力学性能。结果表明,模拟得到的玻璃化转变温度和力学性能与实验结果相一致;非键能是导致非交联SU-8胶玻璃化转变的主要因素之一。     

聚乳酸玻璃化转变行为的分子模拟

采用等温等压(NPT)正则系综,用分子动力学方法研究了聚乳酸的玻璃化转变行为,获得了玻璃化转变温度.在230～440K范围内,通过模拟体系的密度、比体积及相关径向分布函数等参数,最终确定了聚乳酸的玻璃化温度,模拟计算的结果与实验值吻合.     

后茂金属丙烯基塑性体性能研究

以等规PP和嵌段共聚PP为对比样,研究了用后茂金属催化剂制备的丙烯基塑性体的基本性能.结果表明,丙烯基塑性体的熔点、结晶温度、熔融焓、结晶度和玻璃化转变温度较等规PP和嵌段共聚PP都有大幅度的下降,并且熔限变宽,不能形成完善的球晶.从而在拉伸性能上表现为:屈服强度下降,断裂伸长率增加.     

磷酸盐玻璃／聚丙烯复合材料的结晶行为和力学性能

制备了两种不同玻璃化温度的磷酸盐玻璃（P—glass）,研究了P—glass对聚丙烯（PP）基体结晶行为和力学性能的影响。结果表明,P—glass在PP中具有异相成核作用,使PP的结晶温度升高。具有较低玻璃化温度（176℃）的P—glass,能诱导生成口晶,使p-glass／PP复合材料的断裂伸长率与纯PP相比从427...     

压力与温度对炭黑填充丁苯橡胶复合材料动静态性质影响的分子模拟

采用分子动力学模拟研究了不同压力与温度对炭黑填充丁苯橡胶复合体系动静态性能的影响.结果表明,复合体系的玻璃化转变温度随着压力升高呈现线性上升;体系自由体积与分子链尺寸随着压力上升或温度下降而减小,这也导致了分子链平动扩散与旋转动力学的降低.通过计算材料储能模量、损耗模量与损耗因子,发现材料储能模量与损耗模量随着压力上升...     

短纤维增强发泡橡胶复合材料高低温拉伸性能

为开发新型耐高温和耐低温材料提供理论依据,对同一发泡率、不同纤维体积分数和同一纤维体积分数、不同发泡率的锦纶短纤维增强发泡橡胶复合材料(以下简称 SFRFRC)在213～398 K温度下的拉伸性能进行测试。结果表明：常温下,增大短纤维体积分数和减小发泡率均能提高材料的拉伸性能;在不同温度下,短纤维增强发泡橡胶复合材料的初始模量、断裂强度均随着温度的升高而减小,而断裂伸长率随着温度的升高先增大后减小,玻璃化转变温度在213～233 K之间。同时,短纤维的添加虽未改变SFRFRC的玻璃化转变温度,但使玻璃化转变温度范围变宽。温度为398 K时,SFRFRC的初始模量、断裂强度、断裂伸长率均达到最低值,这与橡胶的硫化温度有关,橡胶的硫化温度为423 K,越接近硫化温度,SFRFRC的拉伸性能就越差。     

聚酰亚胺玻璃化转变的动力学模拟

聚酰亚胺具有许多优异的性能,因此在工业中得到了广泛应用。目前对聚酰亚胺玻璃化转变的研究都局限于实验法,但由于实验条件的限制如高温、高压等,通过实验方法难以得到实验数据,影响人们对聚酰亚胺玻璃化转变的认识。利用Materials Studio v7.0对聚酰亚胺玻璃化转变进行模拟,计算出4种不同聚酰亚胺在不同温度下的密度,从而得到比体积与温度关系图,再根据Fox和Flory提出的自由体积理论得到聚酰亚胺的玻璃化转变温度。模拟计算出的玻璃化转变温度与实验值基本一致,表明可以通过动力学模拟研究聚酰亚胺玻璃化转变。     

磷酸盐玻璃/聚丙烯复合体系的相容性

采用扫描电镜(SEM)、动态力学分析(DMA)、力学性能测试、动态流变分析等手段研究了基体极性和相容剂对磷酸盐玻璃(TFP)/聚丙烯(PP)复合体系相容性的影响。结果表明,当基体用聚丙烯接枝马来酸酐(PP-MAH)替换非极性的聚丙烯(PP)时,磷酸盐玻璃(TFP)粒子在基体中的分散尺寸由10μm减小为2μm,分散相对复合材料的复数黏度(η*)的影响更为明显;加入相容剂后,体系的黏度进一步增大,且基体的玻璃化转变温度向高温方向移动了5℃,复合材料的断裂伸长率近似线性增长。     

聚丁二酸丁二醇酯玻璃化转变行为的分子模拟

玻璃化转变是决定聚合物改性与加工等综合性能的重要环节.基于分子动力学方法,采用NPT(等温等压)正则系综,研究了聚丁二酸丁二醇酯(PBS)的玻璃化转变行为及主要影响因素.结果表明,PBS玻璃化转变温度为243.7K,与前人实验结果较为吻合;二面角扭转能、非键能及分子内氢键强度在243.7K附近发生突变,对PBS的玻璃化转变行为起到重要作用,是导致PBS出现玻璃化转变的根源之一.     

高比表面积炭黑/聚丙烯导电复合材料

研究了高比表面积炭黑(Ketjen black, KB)填充聚丙烯复合材料(KB/PP)的导电性能及体积电阻率-温度特性。结果表明, 当KB填充含量达到0.5%~1.5%(体积分数)时, KB/PP复合材料出现电渗流行为, 表现出优异的室温导电性能。同时, KB/PP复合材料的体积电阻率-温度特性曲线呈现出特殊的负温度系数-正温度系数-负温度系数(NTC-PTC-NTC)三阶段特征, 体积电阻率随温度的上升, 先出现下降产生第一个NTC效应, 然后出现PTC效应及第二个NTC效应。在相对低温范围内, 第一个NTC效应具有良好的稳定性和重复性。KB表面的电子跃迁导电、基体体积膨胀两种效应的叠加是造成KB/PP复合材料出现三阶段特征的原因。     

Kinetics of the glass transition in As22S78 chalcogenide glass: Activation energy and fragility index

Differential scanning calorimetry (DSC) has been used to probe the dynamics of the glass transition in As₂₂S₇₈ chalcogenide glass. Non-isothermal measurements were performed at different heating rates (5–35 K min⁻¹). The experimental result of this kinetic glass transition phenomenon was analyzed on the basis of the relaxation process occurring in the transition temperature range. The activation energy of the glass transition was determined from the heating rate dependence of the glass transition temperature. The fragility index m of the glass was estimated from the measurements of the activation energy of the relaxation process, which characterizes the glass transition. Different kinetic methods as well as isoconversional methods were used. Isoconversional analysis of the experimental data shows that the activation energy of glass transition process is varying with the degree of transformation (and hence with temperature) from the glassy to the supercooled phase.     

The glass transition and thermodynamics of liquid and amorphous TiO(2) nanoparticles

The glass transition and thermodynamics of spherical liquid TiO(2) nanoparticles, with different sizes ranging from 2 to 5?nm, have been studied in a model under non-periodic boundary conditions. We use the pairwise interatomic potentials proposed by Matsui and Akaogi. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. The structural properties of liquid nanoparticles at 3500?K have been analyzed in detail through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Moreover, we also show the radial density profile in nanoparticles. Calculations show that size effects on the structure of a model are significant and that liquid TiO(2) nanoparticles have a distorted pentahedral network structure with the mean coordination numbers Z(Ti-O)≈5.0 and Z(O-Ti)≈2.5, while amorphous TiO(2) nanoparticles have an octahedral network structure. The temperature dependence of the surface structure and surface energy of the nanoparticles has been obtained and is presented. In addition, the size dependence of the glass transition temperature and the temperature dependence of the diffusion constant of atomic species have been found and are discussed.     

Atomic simulation of amorphisation and crystallisation of Al50Ni50 during rapid solidification

Abstract

A constant temperature, constant pressure, molecular dynamics simulation technique, based on the embedded atom method, has been carried out in order to study the structural features of Al₅₀Ni₅₀ in the liquid, supercooled, and glass states during rapid solidification. The pair correlation function g(r) of Al₅₀Ni₅₀ and the thermodynamic process were studied to reveal the structural evolution. The glass transition temperature was determined and, in addition, the mean square displacement and snapshots of the particles during crystallisation have been described.     

Enthalpy landscapes and the glass transition

A fundamental understanding of the glass transition is essential for enabling future breakthroughs in glass science and technology. In this paper, we review recent advances in the modeling of glass transition range behavior based on the enthalpy landscape approach. We also give an overview of new simulation techniques for implementation of enthalpy landscape models, including techniques for mapping the landscape and computing the long-time dynamics of the system. When combined with these new computational techniques, the enthalpy landscape approach can provide for the predictive modeling of glass transition and relaxation behavior on a laboratory time scale. We also discuss new insights from the enthalpy landscape approach into the nature of the supercooled liquid and glassy states. In particular, the enthalpy landscape approach provides for natural resolutions of both the Kauzmann paradox and the question of residual entropy of glass at absolute zero. We further show that the glassy state cannot be described in terms of a mixture of equilibrium liquid states, indicating that there is no microscopic basis for the concept of a fictive temperature distribution and that the glass and liquid are two fundamentally different states. We also discuss the connection between supercooled liquid fragility and the ideal glass transition.     

氨基化碳纳米管对交联环氧树脂玻璃化转变温度的影响机制

采用动态力学性能分析和分子动力学模拟相结合的方法研究了氨基化碳纳米管/环氧树脂复合材料的玻璃化转变温度(T_g),并重点分析了界面在影响T_g变化中的作用。实验发现,与纯环氧树脂相比,未改性碳纳米管对环氧树脂的T_g无明显影响,而氨基化碳纳米管使环氧树脂的T_g升高。分子模拟结果显示,在氨基化碳纳米管/环氧树脂复合材料中,当氨基化碳纳米管与环氧树脂基体有共价键连接,碳纳米管与树脂基体间界面结合强,复合材料的T_g显著升高。研究结果表明,在环氧树脂中添加氨基化碳纳米管后,由于碳纳米管上的氨基官能团能参与环氧树脂的交联反应,形成共价键,界面结合强,复合材料的T_g升高。复合材料界面状态不同,T_g的变化情况不同,选择能形成强结合界面的碳纳米管等增强材料可以实现提高树脂基体T_g的目的。     

模拟聚乙烯块体相变和导热的粗粒化模型和势场建立EI北大核心CSCD

建立适用于介观尺度聚乙烯块体相变和导热分子模拟的粗粒化模型及势场,并对其进行验证。基于全原子分子动力学模拟结果,采用多态-迭代玻尔兹曼变换法进行粗粒化分子动力学模拟来获得粗粒化势场。结果表明:粗粒化势场采用函数形式的势能描述,易于使用;对比全原子模拟结果,粗粒化势场能够较准确地模拟聚乙烯块体的静态结构性质;聚乙烯块体在300 K和500 K下密度的模拟值与实验值误差小于3%,玻璃化转变温度和熔化温度的模拟值与实验值相符较好;单链聚乙烯导热系数的粗粒化势场模拟值与全原子模拟值较一致,无序聚乙烯块体导热系数的模拟值与实验值吻合较好。研究结果为介观尺度聚乙烯的导热研究提供了一种更高效的模拟方法。     

基于DMA方法的玻璃态转变温度与沥青混合料低温性能研究

为进一步探究沥青与沥青混合料玻璃态转变温度与沥青混合料低温性能的相关性,以交通运输部公路科学研究院足尺环道(RIOHTrack)为依托,采用动态力学分析仪在弯拉受力模式下用沥青和沥青混合料试件进行温度扫描试验,通过函数拟合确定材料的玻璃态转变温度,进而比较不同定义方式下材料的玻璃态转变温度的变化趋势,探究沥青与沥青混合料相态转变温度的相关性。最后通过与低温弯曲小梁试验的实验结果的相关性和灰关联度分析,讨论利用沥青与沥青混合料的玻璃态转变温度评价沥青混合料低温性能的可行性。结果表明:(1)对于同一种材料,不同的玻璃态转变温度定义下获得的玻璃态转变温度之间存在良好的相关性;(2)在相同级配和相同试验条件下,沥青是影响沥青混合料玻璃态转变温度的主要因素;(3)在弯拉受力模式下沥青与沥青混合料的玻璃态转变温度与材料的低温性能相关性良好,但通过灰关联度分析发现采用沥青混合料的玻璃态转变温度评价混合料的低温性能更加合理。     

Dynamics and mechanics below the glass transition: The non-equilibrium state

There is much interest in the dynamics of glass-forming systems above the glass transition temperature. However, in many applications the behavior of the systems needs to be understood in the glass-transition T_g range and particularly in the non-equilibrium state. We present a set of empirical observations for the dynamics of material behaviors near to, but below the glass transition for polymer glass formers and outline a “minimal” set of requirements that might be expected of computer simulations in the non-equilibrium glass near to T_g. The survey includes the kinetics and nonlinearity of the structural (volume or enthalpy) recovery of the glass and its impact on the mechanical response (physical aging). These are presented with the thought that computer simulations may well be able to provide insights to the origins of an extremely complicated set of experimental observations.

Additionally, we present some results of glass formation of simple liquids constrained to nanometer size pores with the expectation that such experiments may be readily simulated because of the small number of molecules in such pores.     

Effect of thermal stabilization on the optical absorption of some transition metal ions in glass

The optical absorption of a 30Na₂O, 70SiO₂ glass containing iron, chromium or cerium has been studied after thermal stabilization at various temperatures around the transformation range of the glass. The optical absorptions due to iron(II), iron(III), cerium(III) and cerium(IV) have been found to increase with increasing stabilization temperature; the optical absorptions due to chromium(III) and chromium(VI) do not change significantly with stabilization temperature. The changes in optical absorption due to stabilization at different temperatures have been found to be reversible and reproducible. It has been argued that as the equilibrium volume of a given mass of glass increases with increasing stabilization temperature, and as the ligand field strength surrounding the transition metal ion does not increase due to this enlargement of volume while the optical absorption increases, the high temperature stabilization of a glass probably increases some local randomness of structure (creating extra distortion of the transition metal complex) and does not cause an uniform volume expansion of the glass.