U.S.-Hungary Chemical Engineering Research on Phase Equilibrium and Interfacial Properties in Shearing Liquids

INT 9603005 Cummings这项由田纳西大学的Peter Cummings博士和布达佩斯厄特沃斯大学的Andras Baranyai博士开展的美国-匈牙利研究项目，将使用非平衡分子动力学模拟，详细研究剪切液体的原子/分子界面性质。在存在或不存在两亲性分子的情况下，所使用的液体可以是液-气或液-液界面。这项研究是在分子水平上进行的，作为能够预测聚合物混合或分离行为的初步步骤。通过合作，美国-匈牙利团队打算：1)为这项研究开发模拟算法；2)在分子水平上模拟剪切界面的结构特性；3)计算界面的物理性质并量化剪切的影响；5)开发用于研究稳定剪切体系中相分离的模拟算法。在这个过程中，研究人员将寻找适用于非平衡分离研究的其他可能的模拟方法。预计结果将有助于我们了解快速流动条件，例如在化工、石油和天然气工业加工中频繁出现的情况。这一化学工程研究的联合项目通过使美国和东欧的顶尖专家能够将互补的人才结合在一起，并在相互感兴趣和能力很强的领域汇集资源，从而实现了促进科学知识的计划目标。?？

INT 9603005 Cummings This U.S.-Hungary research project between Dr. Peter Cummings of the University of Tennessee and Dr. Andras Baranyai of Eotvos University, Budapest, will examine the interfacial properties of shearing liquids in atomic/molecular detail using nonequilibrium molecular dynamic simulations. The liquids employed may be liquid-vapor or liquid-liquid interfaces in the presence or in the absence of amphiphilic molecules. This study, at the molecular level, is undertaken as a preliminary step toward being able to predict the mixing or demixing behavior of polymers. Collaboratively, the U.S.-Hungarian team intends to: 1) develop simulation algorithms for this study; 2) model the structural properties of shearing interfaces at the molecular level; 3) calculate the physical properties of the interfaces and quantify the effect of the shear; and 5) develop simulation algorithms for the study of phase separation in steady shearing systems. In the process, the researchers will search for other possible simulation methods applicable to the study of nonequilibrium separation. Results are expected to contribute to our understanding of fast flow conditions, such as those arising frequently in chemical, oil and gas industrial processing. This joint project in chemical engineering research fulfills the program objective of advancing scientific knowledge by enabling leading experts in the United States and Eastern Europe to combine complementary talents and pool resources in areas of strong mutual interest and competence. ??