In this paper,we review the recent development of phase-field models and their numerical methods for multi-component fluid flows with interfacial phenomena.The models consist of a Navier-Stokes system coupled with a m...In this paper,we review the recent development of phase-field models and their numerical methods for multi-component fluid flows with interfacial phenomena.The models consist of a Navier-Stokes system coupled with a multi-component Cahn-Hilliard system through a phase-field dependent surface tension force,variable density and viscosity,and the advection term.The classical infinitely thin boundary of separation between two immiscible fluids is replaced by a transition region of a small but finite width,across which the composition of the mixture changes continuously.A constant level set of the phase-field is used to capture the interface between two immiscible fluids.Phase-field methods are capable of computing topological changes such as splitting andmerging,and thus have been applied successfully to multi-component fluid flows involving large interface deformations.Practical applications are provided to illustrate the usefulness of using a phase-field method.Computational results of various experiments show the accuracy and effectiveness of phase-field models.展开更多
In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules ca...In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules can accumulate at the interface and form one of two states according to the ratio of gas molecules number to square of graphite surface from our simulation results： gas films （pancake-like） for a larger ratio and nanobubbles for a smaller ratio. In addition, we discuss the stabilities of nanobubbles at different environment temperatures. Surprisingly, it is found that the density of both kinds of gas states can be greatly increased, even comparable with that of the liquid N2 and liquid H2. The present results are expected to be helpful for the understanding of the stable existence of gas film （pancake-like） and nanobubbles.展开更多
Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,...Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive.In this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer.Our findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head groups.Notably,ssRNA exhibited stronger binding energy than ssDNA.Furthermore,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids.Overall,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.展开更多
基金supported by Basic Science Research Program through the National Research Foundation of Korea(NRF)funded by the Ministry of Education,Science and Technology(No.331-2008-1-C00044).
文摘In this paper,we review the recent development of phase-field models and their numerical methods for multi-component fluid flows with interfacial phenomena.The models consist of a Navier-Stokes system coupled with a multi-component Cahn-Hilliard system through a phase-field dependent surface tension force,variable density and viscosity,and the advection term.The classical infinitely thin boundary of separation between two immiscible fluids is replaced by a transition region of a small but finite width,across which the composition of the mixture changes continuously.A constant level set of the phase-field is used to capture the interface between two immiscible fluids.Phase-field methods are capable of computing topological changes such as splitting andmerging,and thus have been applied successfully to multi-component fluid flows involving large interface deformations.Practical applications are provided to illustrate the usefulness of using a phase-field method.Computational results of various experiments show the accuracy and effectiveness of phase-field models.
基金supported in part by National Natural Science Foundation of China (Grant Nos 10474109 and 10674146)supported is part by the Shanghai Supercomputer Center of China
文摘In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules can accumulate at the interface and form one of two states according to the ratio of gas molecules number to square of graphite surface from our simulation results： gas films （pancake-like） for a larger ratio and nanobubbles for a smaller ratio. In addition, we discuss the stabilities of nanobubbles at different environment temperatures. Surprisingly, it is found that the density of both kinds of gas states can be greatly increased, even comparable with that of the liquid N2 and liquid H2. The present results are expected to be helpful for the understanding of the stable existence of gas film （pancake-like） and nanobubbles.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.12222506,12347102,and 12174184).
文摘Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive.In this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer.Our findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head groups.Notably,ssRNA exhibited stronger binding energy than ssDNA.Furthermore,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids.Overall,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.
