English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

Dual control volume grand canonical molecular dynamics (DCV-GCMD) is a boundary-driven nonequilibrium molecular-dynamics technique for simulating gradient-driven diffusion in multicomponent systems. Two control volumes are established at opposite ends of the simulation box. Constant temperature and chemical potential of diffusing species are imposed in the control volumes (i.e., constant-μ1⋯μn−1μnVT). This results in stable chemical potential gradients and steady-state diffusion fluxes in the region between the control volumes. We present results and detailed analysis for a new constant-pressure variant of the DCV-GCMD method in which one of the diffusing species for which a steady-state diffusion flux exists does not have to be inserted or deleted. Constant temperature, pressure, and chemical potential of all diffusing species except one are imposed in the control volumes (i.e., constant-μ1⋯μn−1NnPT). The constant-pressure method can be applied to situations in which insertion and deletion of large molec...

Direct molecular simulation of gradient-driven diffusion of large molecules using constant pressure