Effect of Insoluble Surfactants on Drainage and Rupture of a Film between Drops Interacting under a Constant Force

The deformation, drainage, and rupture of an axisymmetrical film between colliding drops in the presence of insoluble surfactants under the influence of van der Waals forces is studied numerically at small capillary and Reynolds numbers and small surfactant concentrations. Constant-force collisions of Newtonian drops in another Newtonian fluid are considered. The mathematical model is based on the lubrication equations in the gap between drops and the creeping flow approximation of Navier–Stokes equations in the drops, coupled with velocity and stress boundary conditions at the interfaces. A nonuniform surfactant concentration on the interfaces, governed by a convection–diffusion equation, leads to a gradient of the interfacial tension which in turn leads to additional tangential stress on the interfaces (Marangoni effects). The mathematical problem is solved by a finite-difference method on a nonuniform mesh at the interfaces and a boundary-integral method in the drops. The whole range of the dispersed to continuous-phase viscosity ratios is investigated for a range of values of the dimensionless surfactant concentration, Peclét number, and dimensionless Hamaker constant (covering both “nose” and “rim” rupture). In the limit of the large Peclét number and the small dimensionless Hamaker constant (characteristic of drops in the millimeter size range) a fair approximation to the results is provided by a simple expression for the critical surfactant concentration, drainage being virtually uninfluenced by the surfactant for concentrations below the critical surfactant concentration and corresponding to that for immobile interfaces for concentrations above it.     

van der Waals corrections to density functional theory calculations: Methane,ethane, ethylene,benzene, formaldehyde,ammonia, water,PBE, and CPMD

Parameters are developed for a practical application of the empirical van der Waals (vdW) correction infrastructure available in the CPMD density functional theory (DFT) code. The binding energy, geometry, and potential energy surface (PES) are examined for methane, ethane, ethylene, formaldehyde, ammonia, three benzene dimer geometries, and three benzene–water geometries. The vdW corrected results compare favorably with MP2 and CCSD(T) calculations near the complete basis set limits, and with experimental results where they are available.     

Effect of defects on the electronic structure of a PbI2/MoS2 van der Waals heterostructure: A first-principles study

PbI2/MoS2,as a typical van der Waals(vdW)heterostructure,has attracted intensive attention owing to its remarkable electronic and optoelectronic properties.In this work,the effect of defects on the electronic structures of a PbI2/MoS2 heterointerface has been systematically investigated.The manner in which the defects modulate the band structure of PbI2/MoS2,including the band gap,band edge,band alignment,and defect energy-level density within the band gap is discussed herein.It is shown that sulfur defects tune the band gaps,iodine defects shift the positions of the band edge and Fermi level,and lead defects realize the conversions between the straddling-gap band alignment and valence-band-aligned gap,thus enhancing the light-absorption ability of the material.     

含有界随机参数的双势阱Duffing-van der Pol系统的倍周期分岔

讨论简谐激励作用下含有界随机参数的双势阱Duffing-van der Pol系统的倍周期分岔现象.首先用Chebyshev 多项式逼近法将随机Duffing-van der Pol系统化成与其等价的确定性系统，然后通过等价确定性系统来探索该系统的倍周期分岔现象.数值模拟显示随机Duffing-van der Pol 系统与均值参数系统有着类似的倍周期分岔行为，同时指出，随机参数系统的倍周期分岔有其自身独有的特点.文中的主要数值结果表明Chebyshev 多项式逼近法是研究非线性随机参数系统动力学问题的一种有效方法. 关键词： Chebyshev多项式 随机Duffing-van der Pol系统 倍周期分岔     

On the limitation of the van der Waals-Platteeuw-based thermodynamic models for hydrates with multiple occupancy of cavities

Thermodynamic models based on the van der Waals–Platteeuw statistical theory (Adv. Chem. Phys. 2, 1 (1959)) can be very accurate in describing hydrate equilibrium conditions, even for some occasions when multiple cavity occupancy occurs. These are cases outside the range of assumptions used for the development of the original statistical theory. However, during multiple cavity occupancy such models can perform poorly when calculating the cavity occupancies. This paper reports novel Grand Canonical Monte Carlo molecular simulations for the case of pure structure II N₂ hydrate and compares the calculated cavity occupancies with experimental data and observe reasonable agreement. Also examined are the van der Waals–Platteeuw-based modifications that retained the single-occupancy assumption of the original theory and how they perform when predicting cavity occupancies and hydrate equilibrium pressures.     

Growth limit of carbon onions – A continuum mechanical study

The growth of carbon onions is simulated using continuum mechanical shell models. With this models it is shown that, if a carbon onion has grown to a critical size, the formation of an additional layer leads to the occurrence of a structural instability. This instability inhibits further growth of carbon onions and, thus, can be a reason for the limited size of such particles. The loss of stability is mainly evoked by van der Waals interactions between misfitting neighboring layers leading to self-equilibrating stress states in the layers due to mutual accommodation. The influence of the curvature induced surface energy and its consequential stress state is investigated and found to be rather negligible. Furthermore, it is shown that the nonlinear character of the van der Waals interactions has to be considered to obtain maximum layer numbers comparable to experimental observations. The proposed model gives insight into mechanisms which are assumed to limit the size of carbon onions and can serve as basis for further investigations, e.g., of the formation of nanodiamonds in the center of carbon onions.