Dataset Information

Insights into the Influence of Membrane Permeability and Structure on Osmotically-Driven Membrane Processes.

ABSTRACT: The success of osmotically-driven membrane (OM) technology relies critically on high-performance membranes. Yet trade-off of membrane properties, often further complicated by the strongly non-linear dependence of OM performance on them, imposes important constraint on membrane performance. This work systematically characterized four typical commercial osmotic membranes in terms of intrinsic separation parameters, structure and surface properties. The osmotic separation performance and membrane scaling behavior of these membranes were evaluated to elucidate the interrelationship of these properties. Experimental results revealed that membranes with smaller structural parameter (S) and higher water/solute selectivity underwent lower internal concentration polarization (ICP) and exhibited higher forward osmosis (FO) efficiency (i.e., higher ratio of experimental water flux over theoretical water flux). Under the condition with low ICP, membrane water permeability (A) had dominant effect on water flux. In this case, the investigated thin film composite membrane (TFC, A = 2.56 L/(m² h bar), S = 1.14 mm) achieved a water flux up to 82% higher than that of the asymmetric cellulose triacetate membrane (CTA-W(P), A = 1.06 L/(m² h bar), S = 0.73 mm). In contrast, water flux became less dependent on the A value but was affected more by membrane structure under the condition with severe ICP, and the membrane exhibited lower FO efficiency. The ratio of water flux (J_{v TFC}/J_{v CTA-W(P)}) decreased to 0.55 when 0.5 M NaCl feed solution and 2 M NaCl draw solution were used. A framework was proposed to evaluate the governing factors under different conditions and to provide insights into the membrane optimization for targeted OM applications.

SUBMITTER: Wei J

PROVIDER: S-EPMC7926744 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Insights into the Influence of Membrane Permeability and Structure on Osmotically-Driven Membrane Processes.

Wei Jing J She Qianhong Q Liu Xin X

Membranes 20210222 2

The success of osmotically-driven membrane (OM) technology relies critically on high-performance membranes. Yet trade-off of membrane properties, often further complicated by the strongly non-linear dependence of OM performance on them, imposes important constraint on membrane performance. This work systematically characterized four typical commercial osmotic membranes in terms of intrinsic separation parameters, structure and surface properties. The osmotic separation performance and membrane s ...[more]

PMID: 33671725

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Project description:Passive permeability of a drug-like molecule is a critical property assayed early in a drug discovery campaign that informs a medicinal chemist how well a compound can traverse biological membranes, such as gastrointestinal epithelial or restrictive organ barriers, so it can perform a specific therapeutic function. However, the challenge that remains is the development of a method, experimental or computational, which can both determine the permeation rate and provide mechanistic insights into the transport process to help with the rational design of any given molecule. Typically, one of the following three methods are used to measure the membrane permeability: (1) experimental permeation assays acting on either artificial or natural membranes; (2) quantitative structure-permeability relationship models that rely on experimental values of permeability or related pharmacokinetic properties of a range of molecules to infer those for new molecules; and (3) estimation of permeability from the Smoluchowski equation, where free energy and diffusion profiles along the membrane normal are taken as input from large-scale molecular dynamics simulations. While all these methods provide estimates of permeation coefficients, they provide very little information for guiding rational drug design. In this study, we employ a highly parallelizable weighted ensemble (WE) path sampling strategy, empowered by cloud computing techniques, to generate unbiased permeation pathways and permeability coefficients for a set of drug-like molecules across a neat 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine membrane bilayer. Our WE method predicts permeability coefficients that compare well to experimental values from an MDCK-LE cell line and PAMPA assays for a set of drug-like amines of varying size, shape, and flexibility. Our method also yields a series of continuous permeation pathways weighted and ranked by their associated probabilities. Taken together, the ensemble of reactive permeation pathways, along with the estimate of the permeability coefficient, provides a clearer picture of the microscopic underpinnings of small-molecule membrane permeation.

Dataset Information

Insights into the Influence of Membrane Permeability and Structure on Osmotically-Driven Membrane Processes.

Publications

Insights into the Influence of Membrane Permeability and Structure on Osmotically-Driven Membrane Processes.

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