Phenol release from pNIPAM hydrogels: scaling molecular dynamics simulations with dynamical density functional theory

Pérez-Ramírez, H. A.; Moncho-Jordá, A.; Odriozola, Gerardo

doi:10.1039/d2sm01083f

Cited by 2 publications

(2 citation statements)

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“…DDFT has been successfully applied to similar problems, namely, the prediction of protein adsorption into nanoparticles 42,43 and the encapsulation/ release kinetics of neutral and charged molecules in hollow microgel particles. 29,44,45 In the literature, various coarse-grained free energy functionals describe a cross-linked polymer network of microgels as a quenched mobile random matrix composed of hard or soft core particles. Within this matrix, molecules diffuse under the influence of an effective external potential.…”

Section: Introductionmentioning

confidence: 99%

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Diffusion and Interaction Effects On Molecular Release Kinetics From Collapsed Microgels

Escañuela-Copado,

López-Molina,

Kanduč

et al. 2024

ACS Appl. Polym. Mater.

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The efficient transport of small molecules through dense hydrogel networks is crucial for various applications, including drug delivery, biosensing, catalysis, nanofiltration, water purification, and desalination. In dense polymer matrices, such as collapsed microgels, molecular transport follows the solution− diffusion principle: Molecules dissolve in the polymeric matrix and subsequently diffuse due to a concentration gradient. Employing dynamical density functional theory (DDFT), we investigate the nonequilibrium release kinetics of nonionic subnanometer-sized molecules from a microgel particle, using parameters derived from prior molecular simulations of a thermoresponsive hydrogel. The kinetics is primarily governed by the microgel radius and two intensive parameters: the diffusion coefficient and solvation free energy of the molecule. Our results reveal two limiting regimes: a diffusion-limited regime for large, slowly diffusing, and poorly soluble molecules within the hydrogel; and a reaction-limited regime for small, rapidly diffusing, and highly soluble molecules. These principles allow us to derive an analytical equation for release time, demonstrating excellent quantitative agreement with the DDFT results�a valuable and straightforward tool for predicting release kinetics from microgels.

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Section: Introductionmentioning

confidence: 99%

“…Furthermore, it incorporates the effects of both the microgel–molecule and molecule–molecule interactions. DDFT has been successfully applied to similar problems, namely, the prediction of protein adsorption into nanoparticles , and the encapsulation/release kinetics of neutral and charged molecules in hollow microgel particles. ,, …”

Section: Introductionmentioning

confidence: 99%

Diffusion and Interaction Effects On Molecular Release Kinetics From Collapsed Microgels

Escañuela-Copado,

López-Molina,

Kanduč

et al. 2024

ACS Appl. Polym. Mater.

Self Cite

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Macromolecular Poly(N‐isopropylacrylamide) (PNIPAM) in Cancer Treatment and Beyond

Throat,

Bhattacharya

2024

Advances in Polymer Technology

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Poly(N‐isopropylacrylamide) (PNIPAM) is a versatile polymer known for its phase transition properties, exhibiting a lower critical solution temperature (LCST) of approximately 32°C. Below this temperature, PNIPAM is hydrophilic, while above it, the polymer becomes hydrophobic, making it ideal for thermosensitive drug delivery systems (DDSs). In tissue engineering, PNIPAM provides a biocompatible, nontoxic and stimuli‐responsive surface for cell culture. Its nontoxic nature ensures safety in medical applications. PNIPAM enhances biosensing diagnostics through its affinity for biomolecules, improving accuracy. Widely used in hydrogels, smart textiles, soft robotics and various medical applications, PNIPAM adapts to environmental changes. Its straightforward synthesis allows for the creation of diverse copolymers and composites, applicable in selective reactions and conjugations with fluorescent tags or chemical modifications. PNIPAM’s versatility extends to pH‐responsive alternatives, broadening its application spectrum. Practical examples include phase separation in water treatment and cleaning processes. This discussion explores PNIPAM’s biomedical and drug delivery applications, particularly in cancer treatment, photothermal therapy (PTT) and photodynamic therapy (PDT), gene delivery and medical imaging. Additionally, it highlights PNIPAM’s noncancerous applications, such as small interfering RNA (siRNA) targeting of oncogenes and detailed imaging of deep and tumour tissues.

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Phenol release from pNIPAM hydrogels: scaling molecular dynamics simulations with dynamical density functional theory

Abstract: We employed Molecular Dynamic simulations (MD) and Bennett’s acceptance ratio method to compute the free energy of transfer, ∆Gtrans, of phenol, methane, and 5-Fluorouracil (5-FU), between bulk water and water-pNIPAM...

Cited by 2 publications

References 94 publications

Diffusion and Interaction Effects On Molecular Release Kinetics From Collapsed Microgels

Diffusion and Interaction Effects On Molecular Release Kinetics From Collapsed Microgels

Macromolecular Poly(N‐isopropylacrylamide) (PNIPAM) in Cancer Treatment and Beyond

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