Influence of Number and Strength of Hydrogen Bonds on Fracture Property and Microscopic Mechanisms of Associative Hydrogen-Bonded Polymers via Molecular Dynamics Simulation.

A coarse-grained model combining the acceptor-hydrogen-donor 3-body potential is first developed in this work to explore the fracture property and microscopic mechanisms of associative hydrogen-bonded polymers (AHBPs). Next, a triaxial deformation mode is performed to reveal that the fracture toughness of AHBPs initially improves and then is reduced as the number of active groups increases. By characterizing the stress decomposition, the strong hydrogen bond (HB) network improves the maximum stress but reduces the elongation.

Clinicopathological significance of cancer stem cell marker CD44/SOX2 in esophageal squamous cell carcinoma (ESCC) patients and construction of a nomogram to predict overall survival.

Background: Esophageal squamous cell carcinoma (ESCC), a prevalent malignancy within the upper gastrointestinal system, is characterized by its unfavorable prognosis and the absence of specific indicators for outcome prediction and high-risk case identification. In our research, we examined the expression levels of cancer stem cells (CSCs), markers CD44/SOX2 in ESCC, scrutinized their association with clinicopathological parameters, and developed a predictive nomogram model. This model, which incorporates CD44/SOX2, aims to forecast the overall survival (OS) of patients afflicted with ESCC.

Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation.

The reverse non-equilibrium molecular dynamics simulation is used to investigate the influence of functional groups (FGs) on the thermal conductivity of a graphene/poly(vinyl alcohol) (PVA) composite, which considers non-polar (methyl) and polar (hydroxyl, amino, and carboxyl) groups. First, the polar groups can be more effective to improve the interfacial thermal conductivity than the non-polar group. This can be explained well by characterizing the interfacial Coulombic energy, number and lifetime of hydrogen bonds, vibrational density of states, and integrated autocorrelation of the interfacial heat power.

Correction: Effect of the content and strength of hard segment on the viscoelasticity of the polyurethane elastomer: insights from molecular dynamics simulation.

Correction for 'Effect of the content and strength of hard segment on the viscoelasticity of the polyurethane elastomer: insights from molecular dynamics simulation' by Yimin Wang , , 2022, , 4090-4101, https://doi.org/10.1039/D2SM00463A.

Optimizing the fracture toughness of a dual cross-linked hydrogel molecular dynamics simulation.

In this work, a coarse-grained model is adopted to explore the fracture toughness of a dual cross-linked hydrogel which consists of a physically cross-linked network and a chemically cross-linked network. By calculating the fracture energy, the optimized fracture toughness of the hydrogel appears at the intermediate content of the chemical network. To understand it, the structure change of both the chemical network and the physical network is first characterized during the tensile process.

Effect of the content and strength of hard segment on the viscoelasticity of the polyurethane elastomer: insights from molecular dynamics simulation.

Due to the wide application, it is very crucial to understand the viscoelasticity of the polyurethane elastomer (PU, denoted by soft-hard block copolymer), which contains the soft segments (SS) and hard segments (HS). Thus, in this work, the effect of the content and strength of HS on the viscoelasticity of PU is explored in detail by adopting a coarse-grained model. First, the phase morphology of PU is characterized where both the single continuous phase and the bicontinuous phase are observed by varying the content of HS.

Percolation analysis of the electrical conductive network in a polymer nanocomposite by nanorod functionalization.

Chemical functionalization of nanofillers is an effective strategy to benefit the formation of the conductive network in the matrix which can enhance the electrical conductivity of polymer nanocomposites (PNCs). In this work, we adopted a coarse-grained molecular dynamics simulation to investigate the effect of the nanorod (NR) functionalization on the conductive probability of PNCs under the quiescent state or under a shear field. It is found that the direct aggregation structure of NRs is gradually broken down with increasing the NR functionalization degree , which improves their dispersion state.

Controlling the electrical conductive network formation in nanorod filled polymer nanocomposites by tuning nanorod stiffness.

In this work, by employing a coarse-grained molecular dynamics simulation, we have investigated the effect of the nanorod (NR) stiffness on the relationship between the NR microstructure and the conductive probability of NR filled polymer nanocomposites (PNCs) under the quiescent state and under the shear field. The conductive probability of PNCs is gradually enhanced with the increase of NR stiffness in the quiescent state; however, it first increases and then decreases under the shear field. As a result, the largest conductive probability appears at moderate NR stiffness, which results from the competition between the improved effective aspect ratio of the NR and the breakage of the conductive network.

Isoliquiritigenin Suppresses Osteosarcoma U2OS Cell Proliferation and Invasion by Regulating the PI3K/Akt Signalling Pathway.

Aims: Isoliquiritigenin (ISL) is a flavonoid, that has been shown to have antioxidant, vasorelaxant, anti-inflammatory, and antitumor activities. This study aimed to explore the antitumor effect of ISL on human osteosarcoma U2OS cells and investigate the mechanism of this effect.

Methods: The effect of ISL on osteosarcoma U2OS cell proliferation, invasion, migration, and apoptosis were determined by a CCK8 assay, a transwell invasion assay, a transwell migration assay, and fluorescence-activated cell sorting, respectively.

Lumen and media-adventitia border detection in IVUS images using texture enhanced deformable model.

Lumen and media-adventitia (MA) borders in intravascular ultrasound (IVUS) images are critical for assessing the dimensions of vascular structures and providing plaque information in the diagnosis and navigation of vascular interventions. However, manual delineation of the lumen and MA borders is an intricate and time-consuming process. In this paper, a texture-enhanced deformable model (TEDM) is proposed to accurately detect these borders by incorporating texture information with the morphological factors of deformable model.

Accurate model-based segmentation of gynecologic brachytherapy catheter collections in MRI-images.

The gynecological cancer mortality rate, including cervical, ovarian, vaginal and vulvar cancers, is more than 20,000 annually in the US alone. In many countries, including the US, external-beam radiotherapy followed by high dose rate brachytherapy is the standard-of-care. The superior ability of MR to visualize soft tissue has led to an increase in its usage in planning and delivering brachytherapy treatment.