With the rapid development of nanotechnology, functionalized graphene membranes have shown great advantages, attracting increasing attention in recent years. However, the effects of different groups on the desalination performance of layered graphene membranes, as well as the transport and separation mechanisms of water molecules and ions within two-dimensional nanochannels, remain insufficiently understood. In this study, molecular dynamics simulations are employed to investigate the influence of multiple factors on seawater desalination performance, focusing on transport behavior and intermolecular interactions, to elucidate the structure–performance relationship between the membrane architecture and separation efficiency. Our findings indicate that the desalination performance of a multilayer stacked graphene oxide membrane (MGOM) is affected by key structural parameters, including interlayer spacing (H), offset (O), and slit width (dG). Optimal performance is achieved when H = 0.8 nm, dG = 1.1 nm, and O = 1.26 nm. Interestingly, the rejection rate of Na⁺ is slightly lower than that of Cl⁻, mainly due to the differences in the interaction between different ions and functional groups in the sheets and the hydration radius.

Silicon nanocrystals (Si-NCs) were applied on the front surface of a conventional silicon solar cell. Considering absorption with multiple exciton generation (MEG) yields and consequently photoluminescence, the cell performance was simulated based on a numerical model founded on experimental results in literature. The results show that the cell efficiency could be prominently enhanced by MEG yields and spectral down-conversion. However, though MEG yields could reach 250% within Si-NCs, it only contributes 8.7% to the cell efficiency enhancement while wavelength shifting dominates the cell efficiency enhancement mechanism. Additionally, extraction factor which is defined as ratio of photons extracted from Si-NCs to the generated carries in Si-NCs is the most critical parameter for cell performance improvement. Therefore, to realize this novel structure cell, further experimental work should be lay on improving MEG efficiency as well as photoluminescence efficiency and optical confinement of the photoluminescence.

The binding of the C2AB domain of the calcium sensor synaptotagmin-1 (Syt1) to lipid bilayers is a critical step in triggering neurotransmitter release at nerve terminals. However, effective regulation of this binding remains a significant challenge. In this study, we used all-atom molecular dynamics (MD) simulations to explore the underlying mechanisms of the C2AB/Ca^{2+}_C2AB interaction with lipid bilayers and examined how external terahertz (THz) waves influence this binding. We first identified the key residues and interactions involved in C2AB/Ca^{2+}_C2AB binding to phospholipids in the absence of THz waves. Then, we analyzed the effects of 42.55 THz waves on the binding dynamics. Importantly, the predominant vibration mode at 42.55 THz waves induces rotational movements of negatively charged phospholipid heads by affecting the vibrations of -COO^{-} and -CH bonds. This shift alters charge distributions within the lipid bilayers, increasing the distance between certain residues and phospholipids, and consequently reducing the binding energy. Overall, our findings suggest that THz radiation can act as a novel modulator of neurotransmitter release by disrupting the Syt1-phospholipid interaction, offering potential insights into the regulation of synaptic activity.