Molecular dynamics study on water desalination performance and related mechanism of hydrophobic α-Al2O3 ceramic membrane

Photoresponsive Azobenzene Nanocluster-Modified Liposomes: Mechanism Analysis Combining Experiments and Simulations

“…Figure A,B shows the MSD data for AzDmpNC- E and AzDmpNC- Z , respectively. The MSD is employed to characterize the diffusion behavior of atoms, particles, or molecules over time, representing the average squared distances that these entities have traveled from their original positions . Utilizing eqs and , we determined the diffusion coefficients .…”

“…The MSD is employed to characterize the diffusion behavior of atoms, particles, or molecules over time, representing the average squared distances that these entities have traveled from their original positions. 58 Utilizing eqs 3 and 4, we determined the diffusion coefficients. 59 As shown in Table S1, over the simulation period of 0−100 ns, the 3D diffusion coefficient of AzDmpNC-Z (10.155 × 10 −8 cm 2 /s) significantly exceed that of AzDmpNC-E (5.983 × 10 −8 cm 2 /s).…”

Computational simulation-driven discovery of novel zeolite-like carbon materials as seawater desalination membranes

“…31 Bader charge analysis was used to estimate charge transfer in the simulations. 32 Classical molecular dynamics simulations were performed using the large-scale atomic/molecular massively parallel simulator (LAMMPS) package, which has been generally recognized in seawater desalination simulation applications 33,34 (ESI, † S3). All results related to the simulations were achieved with a conventional system.…”

Impact of SiO2 doping on the structure and oil–water separation properties of a PVDF membrane: insights from molecular dynamics simulation

“…To enhance membrane performance, particularly its antifouling properties, 20 various methods have been adopted, such as surfactant modication, 21,22 graing, 23,24 blending 25,26 and loading nanoparticles onto the membrane. Common inorganic particles suitable for hybridization with PVDF membranes include TiO 2 , [27][28][29] Al 2 O 3 , [30][31][32] and SiO 2 . [33][34][35] Among these, SiO 2 stands out as the most widely used due to its mild reactivity and well-known chemical properties.…”