UNS: Direct Computation of Capillary Force Constitutive Relations for Nanosuspensions

CBET-1512449PI：WebB III，Edmund在固体表面沉积纳米粒子是组装纳米粒子以形成适用于各种技术应用的新材料的重要操作。这个项目将对水滴在纯硅表面和化学改性硅表面的扩散进行原子尺度的模拟，当水滴含有氮化镓纳米颗粒时。将对固定液滴和撞击硅表面的液滴进行模拟。将研究氮化镓纳米颗粒在硅表面上的图案化。了解决定液滴扩散和纳米粒子沉积的力对于设计一种自下而上的方法来制造用于光电子应用的新材料至关重要。该项目还将吸引本科生和研究生参与研究项目，将原子尺度的模拟与液滴和纳米颗粒动力学的更大尺度描述联系起来。将进行模拟，以发现润湿动力学和毛细管力如何依赖于颗粒与溶剂之间、颗粒与固体表面之间以及溶剂与固体表面之间的相互作用。作用在悬浮纳米颗粒上的力将通过模拟直接计算出来，并与液滴形态和给定颗粒附近的环境相关联，例如靠近前进的接触线或接近其他颗粒。其他模拟将探索颗粒大小和浓度对颗粒图案化的影响，以及在润湿和扩散过程中计算的力。从模拟中提取的力数据将有助于验证和优化纳米悬浮液润湿中驱动力的分析描述。该项目将通过将相互作用亲和力与悬浮润湿动力学和颗粒行为联系起来，为非平衡热力学及其在纳米系统中的表现提供新的见解。

CBET - 1512449PI: Webb III, EdmundThe deposition of nanoparticles onto a solid surface is an important operation in the assembly of nanoparticles to form new materials for a variety of technological applications. This project will carry out atomic scale simulations of the spreading of water droplets on both pure and chemically modified silicon surfaces when the droplets contain nanoparticles of gallium nitride. Simulations will be conducted for sessile drops and for drops that impact the silicon surface. Patterning of gallium nitride nanoparticles on the silicon surface will be examined. Understanding the forces that determine the spreading of the drop and the deposition of the nanoparticles is essential to design a bottom up approach to manufacturing new materials for optoelectronic applications. The project will also engage undergraduate and masters students in research projects that will make connections between the atomic scale simulations and larger scale descriptions of droplet and nanoparticle dynamics.Simulations will be conducted to discover how wetting kinetics and capillary forces depend on the interactions between particle and solvent, between particle and solid surface, and between solvent and solid surface. Forces acting on suspended nanoparticles will be directly computed from simulations and correlated with drop morphology and the environment near a given particles, such as proximity to an advancing contact line or proximity to other particles. Additional simulations will explore effects of particle size and concentration on particle patterning and forces computed during wetting and spreading. Force data extracted from the simulations will help validate and optimize analytical descriptions of the driving forces in nano-suspension wetting. The project will provide new insights into non-equilibrium thermodynamics and its manifestations in nanoscale systems by connecting interaction affinity to suspension wetting kinetics and particle behavior.