Holographic grating formation in SiO2 nanoparticle-dispersed PQ-PMMA photopolymer

The holographic recording and grating formation dynamics in SiO₂ nanoparticle-dispersed PQ-PMMA photopolymer are investigated theoretically and experimentally. It has demonstrated a possibility to improve the refractive index modulation by doping inorganic nanoparticles into the polymer matrix. During exposure the nonlinear dependence γ of polymerization rate on the incident intensity is elevated and therefore faster grating formation rate is obtained in SiO₂ nanoparticle-dispersed photopolymer. Mutual diffusion dynamics as dark diffusional enhancement mechanism after exposure is analyzed and simulated by mutual diffusion model. The maximum of mutual diffusion coefficient with the order of magnitude 10^?16 m²/s is extracted. This study can provide a significant foundation for improving the properties of the polymer using inorganic nanoparticles as dopants.     

模耦合理论计算纳米粒子在聚合物熔体中的含时扩散系数与常规扩散常数 (cited: 2)

分析和计算了纳米粒子在聚合物熔体中的含时扩散系数与常规扩散常数. 采用广义朗之万方程描述扩散动力学,并通过模耦合理论计算摩擦记忆内核.为简单起见,只考虑了来自两体碰撞和溶剂密度涨落耦合作用两类微观因素对摩擦记忆内核的贡献. 采用聚合物参考作用点模型以及Percus-Yevick闭合条件计算了聚合物-纳米粒子复合溶液的平衡态结构信息函数;详尽分析了纳米粒子的尺寸与聚合物链的尺寸对扩散动力学的影响. 揭示了结构函数、摩擦记忆内核以及扩散系数等随着纳米粒子半径和聚合物链长的变化关系. 结果表明,对于小尺寸的纳米粒子或者短链的聚合物,短时间的非马尔可夫扩散 动力学特征比较显著,含时扩散系数需要更长的时间弛豫到常规扩散常数. 微观因素对扩散常数的贡献随着纳米粒子尺寸的增加而减小,却随着聚合物链长的增加而增大. 此外,模耦合理论得到的扩散常数与Stokes-Einstein关系的预测值进行比较,发现对于小尺寸的纳米粒子或者长链的聚合物,微观因素对扩散常数的的贡献占主导地位. 相反,当纳米粒子较大或者聚合物链长较短时,流体力学的贡献会发挥重要作用.     

Effective temperature scaled dynamics of a flexible polymer in an active bath

Langevin dynamics simulations are employed to study the dynamical properties of a flexible polymer in an active bath. The diffusion of the centre of mass and end-to-end distance fluctuation are particularly analysed. We modulate both active force and active particle size to probe the activity-induced facilitation of polymer dynamics. Results indicate diffusivity and chain relaxation time can be well scaled by the effective temperature of the active bath. In addition, diffusion dynamics demonstrates an anomalous superdiffusive behaviour in short time scales, which becomes more prominent with increasing active particle size. Lastly, we extract the effective viscosity experienced by the probed chain, showing a sharp decrease with increment of effective temperature. The attenuation of effective viscosity due to activity might be responsible for the facilitated polymer dynamics.     

Origins of nonexponential decay in single molecule measurements of rotational dynamics

Recent reports have demonstrated that the correlation function of the fluorescence dichroism signal, measured as a probe of single molecule rotational dynamics, should not manifest a single exponential decay even for isotropic diffusion. This has called into question the attribution of observed nonexponential behavior in supercooled fluids and polymer systems to dynamical heterogeneity. We show here that, for the case of a high numerical aperture objective, the dichroism decay becomes indistinguishable from a single exponential. As a consequence, observed nonexponential decays can be associated with complex rotational dynamics. These effects are illustrated via simulated rotational trajectories for isotropic diffusion of a dipole.     

Theory of transport of long polymer molecules through carbon nanotube channels

A theory of transport of long chain polymer molecules through carbon nanotube (CNT) channels is developed using the Fokker-Planck equation and direct molecular dynamics simulations. The mean transport or translocation time tau is found to depend on the chemical potential energy, the entropy, and the diffusion coefficient. A power law dependence tau approximately N2 is found, where N is the number of monomers in a molecule. For 10(5)-unit long polyethylene molecules, tau is estimated to be approximately 1 micros. The diffusion coefficient of long polymer molecules inside CNTs, like that of short ones, is found to be a few orders of magnitude larger than in ordinary silicate based zeolite systems.     

Surface wetting of liquid nanodroplets: droplet-size effects

The spreading of liquid nanodroplets of different initial radii R0 is studied using molecular dynamics simulation. Results for two distinct systems, Pb on Cu(111), which is nonwetting, and a coarse-grained polymer model, which wets the surface, are presented for Pb droplets ranging in size from approximately 55,000 to 220,000 atoms and polymer droplets ranging in size from approximately 200,000 to 780 000 monomers. In both cases, a precursor foot precedes the spreading of the main droplet. This precursor foot spreads as r(2)(f)(t) = 2D(eff)t with an effective diffusion constant that exhibits a droplet-size dependence D(eff) approximately R(1/2)(0). The radius of the main droplet r(b)(t) approximately R(4/5)(0) is in agreement with kinetic models for the cylindrical geometry studied.     

快速可调谐电光聚合物波导光栅

提出并设计了快速可调谐电光聚合物波导光栅.该波导光栅通过极化聚合物的线性电光效应 可实现谐振波长的纳秒级快速调谐，调谐灵敏度为61pm/V.研究了该波导光栅的反射谱和透 射谱特性与光栅周期,周期数,折射率调制函数及其调制大小的关系.讨论了波导光栅的材料 选择,制备工艺,快速可调谐性和偏振相关性.该波导光栅不仅克服了光纤光栅调谐速度慢和不利于大规模集成的不足，而且具有调谐灵敏度高,制备工艺与半导体工艺兼容和偏振无关 等优点. 关键词： 光通信器件 光波导 电光效应 聚合物 波导光栅 光纤光栅     

Diffusion Dynamics of Cux Cluster on Cu(111) Surface

利用分子动力学与修正分析型嵌入原子模型研究了从200K至800 K范围内,Cux (1·x·8)小团簇在(111)面的自扩散动力学行为,计算了Cu小团簇的扩散系数与激活能. 计算结果表明,密排的Cu7团簇的激活能最高,其扩散前因子比单个吸附原子的高3个数量级,这与其他类似金属的实验结果一致. 另外,还定量讨论了薄膜生长与团簇扩散的关系.     

Diffusion of 1,2,3-Benzotriazole as a Volatile Corrosion Inhibitor through Common Polymer Films Using the Molecular Dynamics Simulation Method

Diffusion of 1,2,3-benzotriazole (BT), as one of the volatile corrosion inhibitors (VCI) for copper and steel, through several polymers was investigated using molecular dynamics simulation (MD). MD were performed by employing the COMPASS force field to estimate the diffusivity of BT through polyethylene (PE), polypropylene (PP), polyvinyl chloride (PVC), and Nylon 6 as potential hosts for anticorrosion film packaging purposes. The diffusion coefficients (D) of BT in these polymers were calculated by constructing an amorphous cell, each containing BT and one of these polymers. After constructing the cell, a molecular dynamics simulation was performed to calculate the mean square displacement of the BT molecule. Simulation results showed that BT can diffuse through PVC easier than the other polymers. Among these hosts the Nylon 6 had the lowest D value, implying that this polymer can maintain BT for a long time. The temperature dependence of diffusion through PE, as the most common VCI film, was studied and the activation energy (Q_d) and pre-exponential diffusion coefficient (D₀) in Arrhenius equation were calculated.     

The interplay of diffusion and heterogeneity in nucleation of the networked Ising model

Nucleation underlies the dynamics of most first-order phase transitions in natural and man-made systems. However, most of the systems of interest are out of equilibrium. Little is known on the effect of nonequilibrium factors on the dynamics of nucleation. Here, we use the forward flux sampling method to investigate the effect of nonequilibrium diffusion on nucleation in small-world Ising networks, wherein spins can be exchanged between nearest-neighboring nodes. We introduce a parameter α to quantify the difference of nucleation rate with and without diffusion. We find that α shows a nonmonotonic dependence on the rewiring probability p of small-world networks. In particular, for different diffusion probability D, a crossover happens at p ≃ 0.17, below which the nucleation rate decreases as D increases, suggesting that the diffusion is against nucleation; while above which the nucleation rate increases with D, indicating that the diffusion is in favor of nucleation. By identifying the distinct features of nucleating clusters along the pathways for different randomness of networks, we reveal the underlying mechanism of such a nontrivial dependence.     

Electrochemical study of the silver-sodium substitution in a borosilicate glass

The study of the silver for sodium ions substitution kinetics is carried out using an electrochemical set-up. A silver metal anode, a reference and counter electrode are deposited as thin films on a 0.6 SiO₂-0.2 B₂O₃-0.2 Na₂O glassy electrolyte. The anode dissolution is studied by a chronoamperometric method. The generally proposed interdiffusion models assuming constant diffusion coefficients for both Ag⁺ and Na⁺ cations are not able to justify the experimental voltage time dependence. The deviation from theoretical predictions can be minimised by assuming a mixed cation effect in the glass, taking into account a concentration dependence of the Ag⁺ and Na⁺ diffusion coefficients.     

Two-photon fluorescence measurements of reversible photodegradation in a dye-doped polymer

We report on the dynamics of photodegradation and subsequent recovery of two-photon fluorescence in a dye-doped polymer. The energy dependence suggests that photodegradation is a linear process, while recovery is entropic. Such recovery could be useful to high-intensity devices such as two-photon absorbers, which can be used in many applications.     

利用单分子光学探针测量幂律分布的聚合物动力学

研究聚合物薄膜纳米尺度的动力学特性对于高性能材料的制备具有重要的意义.本文利用尼罗红单分子作为光学探针吸附在聚丙烯酸甲酯(PMA)聚合物链上,研究该聚合物薄膜的动力学特性.通过单分子散焦宽场荧光成像显微镜技术测量了单分子随PMA聚合物链转动弛豫的三维再取向特性,当环境温度高于PMA的玻璃点温度19 K时,发现处于PMA聚合物薄膜中的单分子光学探针的转动态和非转动态的持续时间概率密度服从指数截止的幂律分布.研究结果表明该温度下PMA聚合物薄膜的纳米环境动力学仍存在空间和时间异构性.     

Dynamics of water molecules adsorbed by silica and resin SGK-7

This paper has presented neutron spectroscopy data on the dynamics of light water molecules adsorbed in the cation exchanger (ion-exchange resin) SGK-7 and on the surface of aerosils (highly dispersed pyrogenic silica) with different levels of hydration. The measurements have been performed on a DIN-2PI spectrometer (Frank Laboratory of Neutron Physics of the Joint Institute for Nuclear Research, Dubna, Russia). The characteristics of the diffusive and vibrational motions of adsorbed water molecules have been determined from the experimental neutron scattering spectra. The data obtained in the quasi-elastic neutron scattering region have been analyzed using a model accounting for the effects of restricted translational and rotational diffusion. The results have demonstrated a significant decrease in the diffusion mobility of adsorbed water molecules as compared to conventional (bulk) water. In particular, the self-diffusion coefficient decreases several times, and the diffusion rate is the lower, the smaller is the thickness of the hydration layer. The dependences of the intensity and half-width of the quasi-elastic scattering peak on the magnitude of the neutron momentum transfer q in the scattering process exhibit a nonmonotonic character. This indicates manifestation of the effects of restricted translational diffusion, rotational diffusion, and jump diffusion. The partial distributions of vibrational frequencies of hydrogen atoms of water molecules adsorbed by the cation exchanger and aerosils have been obtained from the inelastic neutron scattering data.     

Surface diffusion dynamics of a single polymer chain in dilute solution

Comprehensive three-dimensional dissipative particle dynamics simulations are carried out to elucidate the diffusion mechanism of a strongly adsorbed polymer chain on a solid surface in dilute solutions. We find Rouse and reptation dynamics for polymer chain diffusing on smooth and rough surfaces (with obstacles or sticking points), respectively. Combining with scaling analysis, we find that the interactions between the surface and the fluid screen the hydrodynamic interaction. The different scaling as found for a polymer chain diffusing on a fluid membrane [Phys. Rev. Lett. 82, 1911 (1999)] and on a solid surface [Nature (London) 406, 146 (2000)] may be explained by the solid surface inhomogeneity that induces reptation.     

Structure,energy and solute segregation behaviour of [110] symmetric tilt grain boundaries in yttria-stabilized cubic zirconia

Yttria-stabilized cubic zirconia bicrystals with [110] symmetric tilt grain boundaries are systematically fabricated by the diffusion bonding method. It is revealed that the grain-boundary atomistic structures, excess energies and solute segregation behaviours are strongly dependent on the macroscopic geometries of the boundaries. High-resolution transmission electron microscopy combined with lattice statics calculations suggests that the grain-boundary structures are characterized by the accumulation of coordination-deficient cation sites at their cores, whose densities have a clear correlation with excess energies and amounts of solute segregation. The orientation dependence of grain-boundary properties in cubic zirconia can thus be linked and understood via local grain-boundary atomistic structures with the characteristic miscoordinated cation sites.     

Analysis of gas flow dynamics in hollow core photonic crystal fibre based gas cell

Gas flow dynamics in hollow core photonic crystal fibre (HC-PCF) is a trivial problem to study the gas filling time in HC-PCF gas sensor and other gas filled HC-PCF devices. This article analyzes the pressure dependence of gas diffusion coefficient in core and cladding holes of HC-PCF under the same condition of temperature and pressure during filling of methane and acetylene gas. An analytical model has been proposed to study the gas flow dynamics in core and cladding of HC-PCF. Due to gas filling, as the pressure varies inside the HC-PCF, at each increment of time, this model computes the change in pressure and respective gas diffusion coefficient. Using incremental gas diffusion coefficient, this model computes the gas filling time in a process similar to practical scenario. The gas filling time inside the core and cladding holes of HC-PCF for both methane and acetylene gas has been analyzed in this article. The results obtained can be utilized for HC-PCF based gas cell design.     

Scaling laws of single polymer dynamics near attractive surfaces

We present a molecular dynamics study of a generic model for single polymer diffusion on surfaces, which have variable atomic-scale corrugation but no artificial, impenetrable obstacles. The diffusion coefficient D scales as D is proportional to (-3/2) with the degree of polymerization N for strongly adsorbed, linear polymers on solid substrates in good solvents. Weaker scaling, i.e., D is proportional to (-1), is found if (i) the substrate is a fluid, e.g., a membrane, (ii) the polymer is a ring polymer, and (iii) the polymer is commensurate with the substrate. In poor solvents, diffusion on solids slows exponentially fast with N. Reptation is not observed in any of the simulations presented here.     

Crossover from normal diffusion to single-file diffusion of particles in a one-dimensional channel: LJ particles in zeolite zsm-22

The crossover from normal Fickian diffusion, where mean-squared displacement goes as t to single-file diffusion, where <z²> t?^0.5 is studied as function of particle size confined in zeolite zsm-22 using molecular dynamics simulations. The simulation results indicate that the crossover is smooth as the particle size increases and the diffusion reaches single file through a series of subdiffusion processes. A small number of mutual passage of particles can destroy the correlated single-file diffusion. The density dependence on single-file mobility obtained from molecular dynamics simulations are in very good agreement with theoretical predictions.     

Diffusion Mechanism in Liquid MgO: Insights from Simulation

A molecular dynamics study of the microstructure and of diffusion in liquid MgO is reported. Models with 2,000 atoms were constructed in a wide temperature range, from 3,400 to 5,000 K, at ambient pressure. Analyses of the nearest-neighbor atomic exchange among coordination units, lifetime of the coordination units, temperature dependence of the velocity of the MgO _x ?→?MgO _x±1 transitions, and dependence of the mean-squared displacement on the number of transitions provide information on the structural dynamics and diffusion mechanism. A new method to calculate the diffusion coefficients is proposed, which yields coefficients in agreement with the Einstein equation, a result that sheds light on the mechanism of diffusion in liquid MgO. The dynamics is shown to be spatially heterogeneous and the origin of this heterogeneity is identified.