Dynamics of Dilute Solutions of Poly(aspartic acid) and Its Sodium Salt Elucidated from Atomistic Molecular Dynamics Simulations with Explicit Water

The use of forward osmosis (FO) process for seawater desalination has attracted tremendous interest in recent years. Besides the manufacture of suitable membranes, the major technical challenge in the efficient deployment of the FO technology lies in the development of a suitable “draw solute”. Owin...

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Published inThe journal of physical chemistry. B Vol. 117; no. 44; pp. 13906 - 13913
Main Authors Ramachandran, Sanoop, Katha, Anki Reddy, Kolake, Subramanya Mayya, Jung, Bokyung, Han, Sungsoo
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 07.11.2013
Subjects
Applied sciences
Coiling
Diffusion
Dilution
Dynamic tests
Dynamics
Exact sciences and technology
Hydrogen Bonding
Hydrogen bonds
Ion pairs
Ions - chemistry
Molecular Dynamics Simulation
Organic polymers
Osmosis
Peptides - chemistry
Physicochemistry of polymers
Properties and characterization
Salts - chemistry
Sodium - chemistry
Sodium salts
Solutions - chemistry
Water - chemistry
Solvation
Atomistic model
Molecular dynamics method
Conformation
Hydrogen bond
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Summary:The use of forward osmosis (FO) process for seawater desalination has attracted tremendous interest in recent years. Besides the manufacture of suitable membranes, the major technical challenge in the efficient deployment of the FO technology lies in the development of a suitable “draw solute”. Owing to its inherent advantages, poly(aspartic acid) has arisen to be an attractive candidate for this purpose. However, an investigation of its molecular level properties has not been studied in detail. In this paper, the dynamics of poly(aspartic acid) and its sodium salt in the dilute concentration regime have been reported. The quantification of the polymer conformational properties, its solvation behavior, and the counterion dynamics are studied. The neutral polymer shows a preferentially coiled structure whereas the fully ionized polymer has an extended structure. Upon comparing with poly(acrylic acid) polymer, another polymer which has been used as a draw solute, poly(aspartic acid) forms more number of hydrogen bonds as well as fewer ion pairs.
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ISSN:1520-6106
1520-5207
DOI:10.1021/jp406760v