We develop computational teractions subject to thermal fluctuations geometry. The methods take into account methods for the study of fluid-structure in- when confined within channels with slit-like the hydrodynamic co...We develop computational teractions subject to thermal fluctuations geometry. The methods take into account methods for the study of fluid-structure in- when confined within channels with slit-like the hydrodynamic coupling and diffusivity of microstructures when influenced by their proximity to no-slip walls. We develop stochas- tic numerical methods subject to no-slip boundary conditions using a staggered finite volume discretization. We introduce techniques for discretizing stochastic systems in a manner that ensures results consistent with statistical mechanics. We show how an exact fluctuation-dissipation condition can be used for this purpose to discretize the stochastic driving fields and combined with an exact projection method to enforce incompressibil- ity. We demonstrate our computational methods by investigating how the proximity of ellipsoidal colloids to the channel wall affects their active hydrodynamic responses and passive diffusivity. We also study for a large number of interacting particles collective drift-diffusion dynamics and associated correlation h/actions. We expect the introduced stochastic computational methods to be broadly applicable to applications in which con- finement effects play an important role in the dynamics of microstructures subject to hydrodynamic coupling and thermal fluctuations.展开更多
The solid-liquid interfacial free energy and its anisotropy are crucial quantities in determining the microstructure and mechanical properties of materials. However, most researches mainly concerned the solidliquid co...The solid-liquid interfacial free energy and its anisotropy are crucial quantities in determining the microstructure and mechanical properties of materials. However, most researches mainly concerned the solidliquid coexistence at melting point. In this work, two methods, the critical nucleus method （CNM） and the capillary fluctuation method （CFM）, were combined to get these quantities in undercooled system by molecular dynamics （MD） simulations. The melting point, Tolman length, interfacial free energy and its anisotropy were calculated, and good consistent results from these two methods are obtained. The results of interfacial free energy obtained by CNM and CFM are 103.79 and 102.13 mJ·m^-2, respectively, with the error 〈2%. Meanwhile, both of the methods provide the rank of interfacial free energy by γ7100〉 γ7120 〉 γ 7110 〉 γ112 〉 γ111. The results of the present study are also in good agreement with experimental data and computational data in the literature.展开更多
Some optical probes based on light extinction have been developed to measure wetness dominated with fine droplets in steam turbine. However, coarse water droplets (hereafter referred to as CWD) that are the main cause...Some optical probes based on light extinction have been developed to measure wetness dominated with fine droplets in steam turbine. However, coarse water droplets (hereafter referred to as CWD) that are the main cause of erosion of blade and of wetness loss of steam turbine can’t be detected by the extinction probes because of its large size. In this paper, a new method - the light fluctuation method is presented that is capable of measuring the she of CWD. A new probe based on this method was developed for measuring the she of CWD as well as its velocity and concentration.展开更多
基金Project supported by the Applied Mathematics Program within the Department of Energy(DOE)Office of Advanced Scientific Computing Research(ASCR)as part of the Collaboratory on Mathematics for Mesoscopic Modeling of Materials(CM4)(No.DOE ASCR CM4 DE-SC0009254)the DOE National Laboratory Directed Research Development(No.LDRD69738)the National Science Foudation of the United States(Nos.DMS-0956210,DMS-1616353,DMR-1121053,and NSF CNS-0960316)
文摘We develop computational teractions subject to thermal fluctuations geometry. The methods take into account methods for the study of fluid-structure in- when confined within channels with slit-like the hydrodynamic coupling and diffusivity of microstructures when influenced by their proximity to no-slip walls. We develop stochas- tic numerical methods subject to no-slip boundary conditions using a staggered finite volume discretization. We introduce techniques for discretizing stochastic systems in a manner that ensures results consistent with statistical mechanics. We show how an exact fluctuation-dissipation condition can be used for this purpose to discretize the stochastic driving fields and combined with an exact projection method to enforce incompressibil- ity. We demonstrate our computational methods by investigating how the proximity of ellipsoidal colloids to the channel wall affects their active hydrodynamic responses and passive diffusivity. We also study for a large number of interacting particles collective drift-diffusion dynamics and associated correlation h/actions. We expect the introduced stochastic computational methods to be broadly applicable to applications in which con- finement effects play an important role in the dynamics of microstructures subject to hydrodynamic coupling and thermal fluctuations.
文摘The solid-liquid interfacial free energy and its anisotropy are crucial quantities in determining the microstructure and mechanical properties of materials. However, most researches mainly concerned the solidliquid coexistence at melting point. In this work, two methods, the critical nucleus method （CNM） and the capillary fluctuation method （CFM）, were combined to get these quantities in undercooled system by molecular dynamics （MD） simulations. The melting point, Tolman length, interfacial free energy and its anisotropy were calculated, and good consistent results from these two methods are obtained. The results of interfacial free energy obtained by CNM and CFM are 103.79 and 102.13 mJ·m^-2, respectively, with the error 〈2%. Meanwhile, both of the methods provide the rank of interfacial free energy by γ7100〉 γ7120 〉 γ 7110 〉 γ112 〉 γ111. The results of the present study are also in good agreement with experimental data and computational data in the literature.
文摘Some optical probes based on light extinction have been developed to measure wetness dominated with fine droplets in steam turbine. However, coarse water droplets (hereafter referred to as CWD) that are the main cause of erosion of blade and of wetness loss of steam turbine can’t be detected by the extinction probes because of its large size. In this paper, a new method - the light fluctuation method is presented that is capable of measuring the she of CWD. A new probe based on this method was developed for measuring the she of CWD as well as its velocity and concentration.
