{"title":"Hybrid molecular-scale and continuum modeling of two-dimensional flow between inhomogeneous solid surfaces and its application to the thrust bearing","authors":"Xiaoying Shao, Chen Huang, Yongbin Zhang","doi":"10.1007/s00894-024-06258-8","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>The flow equations are derived for describing the two-dimensional hybrid molecular-scale and continuum flows in the very small surface separation with inhomogeneous solid surfaces and they can be applied for designing the specific bearings. The aim of the present study is to solve this specific flow problem in engineering with normal computational cost. The flow factor approach model describes the flow of the molecule layer adjacent to the solid surface and the Newtonian fluid model describes the flow of the intermediate continuum fluid. By using these flow equations, the simulation results show that designing the inhomogeneous stationary surface can very significantly improve the load-carrying capacity of the hydrodynamic thrust bearing with low clearances.</p><h3>Method</h3><p>The flow of the physically adsorbed layer is treated as non-continuum and it is modeled by the equivalent non-continuum flow model by considering the fluid molecules orientated normal to the solid surface. The fluid between the two adsorbed layers is treated as continuum and Newtonian. The slippage can occur between the adsorbed layer-solid surface interface. It is assumed as absent on the adsorbed layer-continuum fluid interface. The flow equations are derived according to the equilibrium of the momentum transfer in the surface clearance. The film pressures and carried load of the thrust bearing with low clearance and inhomogeneous surfaces are derived by applying the obtained flow equations.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 2","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s00894-024-06258-8","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
Context
The flow equations are derived for describing the two-dimensional hybrid molecular-scale and continuum flows in the very small surface separation with inhomogeneous solid surfaces and they can be applied for designing the specific bearings. The aim of the present study is to solve this specific flow problem in engineering with normal computational cost. The flow factor approach model describes the flow of the molecule layer adjacent to the solid surface and the Newtonian fluid model describes the flow of the intermediate continuum fluid. By using these flow equations, the simulation results show that designing the inhomogeneous stationary surface can very significantly improve the load-carrying capacity of the hydrodynamic thrust bearing with low clearances.
Method
The flow of the physically adsorbed layer is treated as non-continuum and it is modeled by the equivalent non-continuum flow model by considering the fluid molecules orientated normal to the solid surface. The fluid between the two adsorbed layers is treated as continuum and Newtonian. The slippage can occur between the adsorbed layer-solid surface interface. It is assumed as absent on the adsorbed layer-continuum fluid interface. The flow equations are derived according to the equilibrium of the momentum transfer in the surface clearance. The film pressures and carried load of the thrust bearing with low clearance and inhomogeneous surfaces are derived by applying the obtained flow equations.
期刊介绍:
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.