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In many applications of hydrated, dense polymer membranes—including fuel cells, desalination, molecular separations, electrolyzers, and solar fuels devices—the membrane is challenged with aqueous streams that contain multiple solutes. The presence of multiple solutes presents a complex process because each solute can have different interactions with the polymer membrane and with other solutes, which collectively determine the transport behavior and separation performance that is observed. It is critical to understand the theoretical framework behind and experimental considerations for understanding how the presence of multiple solutes impacts diffusion, and thereby, the design of membranes. Here, we review models for multicomponent diffusion in the context of the solution-diffusion framework and the associated experiments for characterizing multicomponent transport using diffusion cells. Notably, multicomponent effects are typically not considered when discussing or investigating transport in dense, hydrated polymer membranes, however recent research has shown that these effects can be large and important for understanding the transport behavior.
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This content will become publicly available on December 1, 2025
CHARMM-GUI Multicomponent Assembler for modeling and simulation of complex multicomponent systems
Abstract Atomic-scale molecular modeling and simulation are powerful tools for computational biology. However, constructing models with large, densely packed molecules, non-water solvents, or with combinations of multiple biomembranes, polymers, and nanomaterials remains challenging and requires significant time and expertise. Furthermore, existing tools do not support such assemblies under the periodic boundary conditions (PBC) necessary for molecular simulation. Here, we describe Multicomponent Assembler in CHARMM-GUI that automates complex molecular assembly and simulation input preparation under the PBC. In this work, we demonstrate its versatility by preparing 6 challenging systems with varying density of large components: (1) solvated proteins, (2) solvated proteins with a pre-equilibrated membrane, (3) solvated proteins with a sheet-like nanomaterial, (4) solvated proteins with a sheet-like polymer, (5) a mixed membrane-nanomaterial system, and (6) a sheet-like polymer with gaseous solvent. Multicomponent Assembler is expected to be a unique cyberinfrastructure to study complex interactions between small molecules, biomacromolecules, polymers, and nanomaterials.
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- Award ID(s):
- 1931343
- PAR ID:
- 10552842
- Publisher / Repository:
- Nature
- Date Published:
- Journal Name:
- Nature Communications
- Volume:
- 15
- Issue:
- 1
- ISSN:
- 2041-1723
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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