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 in	The 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
Language	English
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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Abstract	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.
AbstractList	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.
Author	Ramachandran, Sanoop Katha, Anki Reddy Kolake, Subramanya Mayya Jung, Bokyung Han, Sungsoo
AuthorAffiliation	Samsung R&D Institute India-Bangalore Organic Electronics Materials Lab Computational Simulations Group Samsung Advanced Institute of Technology (SAIT)
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Snippet	The use of forward osmosis (FO) process for seawater desalination has attracted tremendous interest in recent years. Besides the manufacture of suitable...
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SubjectTerms	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
Title	Dynamics of Dilute Solutions of Poly(aspartic acid) and Its Sodium Salt Elucidated from Atomistic Molecular Dynamics Simulations with Explicit Water
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