氩预镀MCM-41纳米孔中氦限域的界面工程
Interface Engineering of Helium Confinement in Argon-Preplated MCM-41 Nanopores
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中文总结 AI 辅助
本研究通过氩预镀修饰MCM-41纳米孔界面，结合模拟与实验揭示其对氦限域的调控机制，为受限量子流体研究提供了实验约束的微观势能。
中文摘要 AI 辅助
介孔界面的原子级修饰为调控吸附流体所受的限域作用提供了途径，但特定界面制备如何转化为最终的微观限域势能仍不清楚。本研究表明，用氩单分子层预镀MCM-41可占据异质二氧化硅表面的强吸引区域，屏蔽其原子级波纹，从而修饰有效孔界面。研究将氩吸附的巨正则蒙特卡罗模拟、低温分子动力学、氦探针粒子插入计算与吸附等温线、中子散射测量相结合，从原子尺度表征预镀孔结构。氦探针粒子插入计算显示，修饰后的界面将氦吸附最小值移至孔内环形区域，形成以平滑径向分量为主的限域结构；该径向限域势能可由连续圆柱模型描述，为早期量子蒙特卡罗研究中使用的有效势能提供了微观支持。残余波纹在多个空间尺度上持续存在，且可由高斯过程代理模型准确捕捉。这些结果证明原子级预镀可定制纳米孔限域，为受限量子流体的预测性研究提供了受实验约束的微观势能。
英文摘要
Atomic-scale modification of mesopore interfaces provides a route to tune the confinement experienced by adsorbed fluids, but how a specific interface preparation translates into the resulting microscopic confinement potential remains unclear. Here, we show that preplating MCM-41 with an argon monolayer modifies the effective pore interface by occupying strongly attractive regions of the heterogeneous silica surface and screening its atomic-scale corrugation. Grand-canonical Monte Carlo simulations of argon adsorption, low-temperature molecular dynamics, and helium test-particle insertion are combined with adsorption isotherms and neutron-scattering measurements to characterize the preplated pore at the atomic scale. Helium test-particle insertion calculations show that the modified interface shifts the helium adsorption minimum to an annular region inside the pore and produces a confinement landscape dominated by a smooth radial component. The resulting radial confinement potential can be described by a continuum cylindrical model, providing microscopic support for the effective potential used in earlier quantum Monte Carlo studies. Residual corrugation persists over multiple spatial scales and is accurately captured by a Gaussian process surrogate. These results demonstrate how atomic preplating can tailor nanopore confinement and provide an experimentally constrained microscopic potential for predictive studies of confined quantum fluids.
