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Continuum and molecular modeling of interfacial dynamics: Interfacial instabilities, melt spinning, and dendrimer adsorption.

机译：界面动力学的连续体和分子模型：界面不稳定性，熔体纺丝和树状聚合物吸附。

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We investigate four examples of interfacial phenomena using continuum and molecular modeling and simulation. Surfaces with time-varying wettability find applications in emerging technologies such as biochemical sensing, microfluidics, and self-cleaning coatings. The first example investigates thin film behavior on such surfaces as a function of the amplitude, frequency and phase of the wettability variation. We obtain the strength, frequency, and phase of wettability variation required to alter a wettable surface into a non-wettable one, and vice versa. The second example investigates the role of surfactants and fluid elasticity in the Faraday instability of inertialess fluids since the Faraday instability could potentially be used for creating patterned surfaces and is a model system for studies of patient formation in nonlinear systems. We find that the presence of surfactants or fluid elasticity is required to generate the Faraday instability in inertialess fluids. Melt spinning, a micro-fiber production process, has a higher production rate than currently used processes. We investigate melt spinning of materials possessing a step-like change in viscosity (e.g., block copolymers) with temperature in the third example. We find that with sufficiently strong external heating, melt spinning could potentially produce nanofibers. These three examples are studied using continuum modeling and simulation. The fourth example explores dendrimer adsorption using molecular modeling and simulation. Dendrimers, regular hyperbranched polymers, are expected to be used in drug delivery and surface functionalization, making it important to investigate dendrimer adsorption, We find that an adsorbed dendrimer adopts a disc-like conformation by compressing in the direction normal to and extending in the direction parallel to the adsorbing surface. Terminal groups can be placed at the dendrimer periphery, near the center of mass and can be distributed in the dendrimer volume depending on dendrimer-surface interactions and dendrimer charge/hydrophobic group distributions. In the presence of shear flow, an adsorbed dendrimer tumbles with the vorticity direction as an axis of rotation, and translates in the flow direction. Our results contribute to the understanding of interfacial instabilities, melt spinning, and dendrimer adsorption, in addition to providing guidelines for patterning of surfaces, nanofiber production, and dendrimer design for various applications.
机译：我们使用连续体和分子建模与仿真研究了界面现象的四个示例。具有随时间变化的润湿性的表面可用于新兴技术中，例如生化传感，微流控技术和自清洁涂层。第一个例子研究了在这些表面上的薄膜行为，作为润湿性变化的幅度，频率和相位的函数。我们获得了将可湿性表面改变为不可湿性表面所需的强度，频率和可湿性变化的相位，反之亦然。第二个例子研究了表面活性剂和流体弹性在无惯性流体的法拉第不稳定性中的作用，因为法拉第不稳定性可以潜在地用于创建图案化表面，并且是用于研究非线性系统中患者形成的模型系统。我们发现需要表面活性剂或流体弹性来在无惯性流体中产生法拉第不稳定性。熔融纺丝是一种超细纤维生产工艺，其生产率要高于目前使用的工艺。在第三实施例中，我们研究了粘度随温度具有阶梯状变化的材料的熔融纺丝。我们发现，在足够强的外部加热下，熔体纺丝可能会产生纳米纤维。使用连续体建模和仿真研究了这三个示例。第四个示例使用分子建模和模拟研究了树枝状大分子的吸附。树枝状大分子（规则的超支化聚合物）有望用于药物递送和表面功能化，因此研究树枝状大分子的吸附非常重要。我们发现，吸附的树枝状大分子通过在垂直于方向的方向上压缩并沿其方向延伸而采用了盘状构型。平行于吸附表面。末端基团可以放置在树枝状聚合物外围，靠近质心，并且可以根据树枝状聚合物-表面相互作用和树枝状聚合物电荷/疏水基团分布而分布在树枝状聚合物中。在剪切流的存在下，吸附的树枝状聚合物以涡度方向为旋转轴滚动，并在流动方向上平移。我们的研究结果有助于理解界面不稳定性，熔体纺丝和树状聚合物的吸附，此外还为各种应用提供了表面图案，纳米纤维生产和树状聚合物设计的指南。

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