ACS Appl Mater Interfaces
January 2025
One of the key advantages of using a hydrogel is its superb control over elasticity obtained through variations of constituent polymer and water. The underlying molecular nature of a hydrogel is a fundamental origin of hydrogel mechanics. In this article, we report a Polyacrylamide (PAAm)-based hydrogel model using the MARTINI coarse-grained (CG) force field.
View Article and Find Full Text PDFUnderstanding water behavior in salt solutions remains a notable challenge in computational chemistry. Conventional force fields have shown limitations in accurately representing water's properties across different salt types (chaotropes and kosmotropes) and concentrations, demonstrating the need for better methods. Machine learning force field applications in computational chemistry, especially through deep potential molecular dynamics (DPMD), offer a promising alternative that closely aligns with the accuracy of first-principles methods.
View Article and Find Full Text PDFThe physicochemical characterization of trivalent ions is limited due to a lack of accurate force fields. By leveraging the latest machine learning force field to model aqueous AlCl, we discover that upon dissolution of Al, water molecules beyond the second hydration shell are involved in the hydration process. A combination of scissoring of coordinating water is followed by synchronized secondary motion of water in the second solvation shell due to hydrogen bonding.
View Article and Find Full Text PDFOne of the key design factors that regulate the properties of grafted nanoparticles (GNPs) and their self-assembly is the conformation of the grafted polymer. On the curved surface of the GNP core, the conformation of the polymer chain is not uniform in the radial direction. The segment is a non-Gaussian chain in the concentrated polymer brush (CPB) regime near the interface between GNP core and grafted polymer, while it is less constrained in the semidilute polymer brush (SDPB) regime near the surface of GNP.
View Article and Find Full Text PDFHydrogels are promising materials for biomedical applications, particularly in drug delivery and tissue engineering. This study highlights thermoresponsive hydrogels, specifically poly(lactic--glycolic acid) (PLGA)-poly(ethylene glycol) (PEG)-PLGA triblock copolymers, and introduces a feed rate-controlled polymerization (FRCP) method. By utilizing an organic catalyst and regulating the monomer feed rate, the sequence distribution of PLGA within the triblock copolymer is controlled.
View Article and Find Full Text PDFThermal motion of colloidal nanoparticles and their cohesive interactions are of fundamental importance in nanoscience but are difficult to access quantitatively, primarily due to the lack of the appropriate analytical tools to investigate the dynamics of individual particles at nanoscales. Here, we directly monitor the stochastic thermal motion and coalescence dynamics of gold nanoparticles smaller than 5 nm, using graphene liquid cell (GLC) transmission electron microscopy (TEM). We also present a novel model of nanoparticle dynamics, providing a unified, quantitative explanation of our experimental observations.
View Article and Find Full Text PDFCorrection for 'Dynamical time scales of friction dynamics in active microrheology of a model glass' by A. Madanchi et al., Soft Matter, 2021, DOI: 10.
View Article and Find Full Text PDFOwing to the local/heterogeneous structures in supercooled liquids, after several decades of research, it is now clear that supercooled liquids are structurally different from their conventional liquid counterparts. Accordingly, an approach based on a local probe should provide a better understanding about the local mechanical properties as well as heterogeneous structures. Recently, the superiority of active microrheology over global rheology has been demonstrated [Yu et al.
View Article and Find Full Text PDFThe glass transition remains unclarified in condensed matter physics. Investigating the mechanical properties of glass is challenging because any global deformation that might result in shear rejuvenation would require a prohibitively long relaxation time. Moreover, glass is well known to be heterogeneous, and a global perturbation would prevent exploration of local mechanical/transport properties.
View Article and Find Full Text PDFThe formation of a hexagonal phase from disordered phase is one of the typical order-disorder transitions (ODTs) observed in asymmetric diblock copolymer systems. In order to drive this transition in a particle-based simulation, we introduce a shell-based bond-orientational order parameter that selectively responds to the mesoscopic order of the hexagonal cylinder phase. From metadynamics simulations in a bond-free particle model system, the characteristic pathway involved with the underlying free energy surface is deduced for the disordered-to-hexagonal transition.
View Article and Find Full Text PDFBackground: Pathological features of prostate cancer in Korean men were analyzed to determine whether identification of tumor volume, Gleason score (GS), focality, and location using radical prostatectomy (RP) specimens can provide useful information for the application of focal therapy (hemiablation).
Methods: From January 2016 to December 2017, 913 patients who underwent RP at a single center were selected for analysis. Patients with prostate-specific antigen levels > 15 ng/mL or those who had received hormone therapy prior to surgery were excluded.
World J Urol
October 2019
Purpose: To evaluate focal therapy (hemiablation) eligibility in men undergoing prostate biopsy and multiparametric magnetic resonance imaging (mpMRI) with reference to histopathology from radical prostatectomy (RP) specimens.
Methods: Subjects were selected among 810 men who underwent prostate biopsy, mpMRI, and RP from January 2016 to December 2017. Hemiablation eligibility criteria were biopsy-proven unilateral cancer, prostate-specific antigen ≤ 15 ng/ml, and Gleason score (GS) ≤ 3 + 4.
Purpose: To investigate the clinical usefulness of natural killer cell activity (NKA) for detection of prostate cancer (PCa) and prediction of Gleason grade.
Patients And Methods: We prospectively enrolled 221 patients who underwent transrectal ultrasound-guided prostate biopsy for suspected PCa due to elevated prostate-specific antigen (PSA) >2.5 ng/mL or abnormal findings on digital rectal examination (n=146), or who were diagnosed with PCa (n=75) between 2016 and 2017.
Background: Penile length (PL) shortening is an underreported phenomenon following radical prostatectomy (RP) and risk factors are not fully explored. We aimed to describe longitudinal patterns of PL recovery and evaluate factors predicting complete return to baseline PL.
Methods: PL measurement was performed during a preoperative and postoperative follow-up visits at 7 days and 3, 6, 9, and 12 months.
Inorganic-organic hybrid perovskite thin films have attracted significant attention as an alternative to silicon in photon-absorbing devices mainly because of their superb optoelectronic properties. However, high-definition patterning of perovskite thin films, which is important for fabrication of the image sensor array, is hardly accomplished owing to their extreme instability in general photolithographic solvents. Here, a novel patterning process for perovskite thin films is described: the high-resolution spin-on-patterning (SoP) process.
View Article and Find Full Text PDFHerein, we report unique features of the assemblies of tetrapod-shaped colloidal nanocrystals (TpNCs) with lengthy arms applicable to flexible thin-film transistors. Due to the extended nature of tetrapod geometry, films made of the TpNC assemblies require reduced numbers of inter-NC hopping for the transport of charge carriers along a given channel length; thus, enhanced conductivity can be achieved compared to those made of typical spherical NCs without arms. Moreover, electrical conduction through the assemblies is tolerant against mechanical bending because interconnections between TpNCs can be well-preserved under bending.
View Article and Find Full Text PDFUnlabelled: Appropriate patient selection for active surveillance is challenging.Our study of 217 patients demonstrated that the preoperative absolute neutrophil and lymphocyte counts were better predictors of aggressive oncologic features than were the neutrophil-to-lymphocyte ratio in the assessment of low-risk prostate cancer patients. Our findings suggest that routine hematologic workup could be used to further stratify low-risk prostate cancer patients.
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