Development and validation of a dynamic nomogram for individualized prediction of survival in patients with colon cancer.

Current tools for predicting survival outcomes in colon cancer patients predominantly rely on clinical and pathologic characteristics. However, accumulating evidence demonstrates a significant correlation between nutritional status and patient outcomes. This study aimed to establish a new dynamic nomogram for individualized prediction of postoperative overall survival (OS).

Exploring the Adaptability of 4D Printed Shape Memory Polymer Featuring Dynamic Covalent Bonds.

4D printing (4DP) of high-performance shape memory polymers (SMPs), particularly using digital light processing (DLP), has garnered intense global attention due to its capability for rapid and high-precision fabrication of complex configurations, meeting diverse application requirements. However, the development of high-performance dynamic shape memory polymers (DSMPs) for DLP printing remains a significant challenge due to the inherent incompatibilities between the photopolymerization process and the curing/polymerization of high-strength polymers. Here, a mechanically robust DSMP compatible is developed with DLP printing, which incorporates dynamic covalent bonds of imine linking polyimide rigid segments, exhibiting remarkable mechanical performance (tensile strength ≈41.

Super-Durable, Tough Shape-Memory Polymeric Materials Woven from Interlocking Rigid-Flexible Chains.

Developing advanced engineering polymers that combine high strength and toughness represents not only a necessary path to excellence but also a major technical challenge. Here for the first time a rigid-flexible interlocking polymer (RFIP) is reported featuring remarkable mechanical properties, consisting of flexible polyurethane (PU) and rigid polyimide (PI) chains cleverly woven together around the copper(I) ions center. By rationally weaving PI, PU chains, and copper(I) ions, RFIP exhibits ultra-high strength (twice that of unwoven polymers, 91.

Combination of handgrip strength and high-sensitivity modified Glasgow prognostic score predicts survival outcomes in patients with colon cancer.

Objective: Handgrip strength (HGS) and the high-sensitivity modified Glasgow prognostic score (HS-mGPS) are associated with the survival of patients with cancer. However, no studies have investigated the combined effect of HGS and HS-mGPS on the overall survival (OS) of patients with colon cancer.

Methods: Prospective follow-up data of colon cancer patients undergoing radical resection from April, 2016 to September, 2019 were retrospectively collected.

Experimental study on the influence of water-rock interaction on the time-varying characteristics of coal rock mass.

In order to study the influence of water-rock interaction on the mass time-varying characteristics of coal rocks, coal was selected as the research object and subjected to chemical immersion tests with different pH aqueous solutions for 12 days. By experiment, the time-varying patterns of mass change fraction in coal samples, pH value in solution, and ions concentration of calcium and magnesium were obtained. Based on the gray correlation theory, the correlation degree between the mass change fraction and four influencing factors was analyzed.

Flexible Cages Enable Robust Supramolecular Elastomers.

Advances in modern industrial technology continue to place stricter demands on engineering polymeric materials, but simultaneously possessing superior strength and toughness remains a daunting challenge. Herein, a pioneering flexible cage-reinforced supramolecular elastomer (CSE) is reported that exhibits superb robustness, tear resistance, anti-fatigue, and shape memory properties, achieved by innovatively introducing organic imide cages (OICs) into supramolecular networks. Intriguingly, extremely small amounts of OICs make the elastomer stronger, significantly improving mechanical strength (85.

Mechanically Ultra-Robust Elastomers Integrating Self-Healing and Recycling Properties Enable Information Encryption and Hierarchical Decryption.

Developing high-performance elastomers with distinctive features opens up new vistas and exciting possibilities for information encryption but remains a daunting challenge. To surmount this difficulty, an unprecedented synthetic approach, "modular molecular engineering", was proposed to develop tailor-made advanced elastomers. The customized hydrophobic poly(urea-urethane) (HPUU-R) elastomer perfectly integrated ultrahigh tensile strength (∼75.

A stretchable, mechanically robust polymer exhibiting shape-memory-assisted self-healing and clustering-triggered emission.

Self-healing and recyclable polymer materials are being developed through extensive investigations on noncovalent bond interactions. However, they typically exhibit inferior mechanical properties. Therefore, the present study is aimed at synthesizing a polyurethane-urea elastomer with excellent mechanical properties and shape-memory-assisted self-healing behavior.

The mechanism of the irradiation synergistic effect of silicon bipolar junction transistors explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations.

Neutron and γ-ray irradiation damages to transistors are found to be non-additive, and this is denoted as the irradiation synergistic effect (ISE). Its mechanism is not well-understood. The recent defect-based model [Song and Wei, ACS Appl.

Reconfigurable, Solvent-Processable, NIR-Triggerable Shape Memory Cyanate Esters for Smart Molds.

Shape memory polymer (SMP)-based smart molds, which could provide high-resolution mold shape and morph in response to external stimuli for readily demolding the complex structure, attract extensive attention. However, the suitable SMP for smart molds is usually confined with low stretchability that likely causes damage during demolding. Herein, we present a cyanate ester smart composite (CESC) with a reconfigurable, solvent-processable, and near-infrared (NIR)-triggerable shape memory effect (SME), which enables the 2D sheet with a variety of morphed complex shapes through deformation in a mild situation.

Molecularly Engineered Unparalleled Strength and Supertoughness of Poly(urea-urethane) with Shape Memory and Clusterization-Triggered Emission.

To address the challenge of realizing multifunctional polymers simultaneously exhibiting high strength and high toughness through molecular engineering, ultrastrong and supertough shape-memory poly(urea-urethane) (PUU) is fabricated by regulating: i) the reversible cross-links composed of rigid units and multiple hydrogen bonds, and ii) the molecular weight of soft segments. The optimal material exhibits an unparalleled strength of 84.2 MPa at a large elongation at a break of 925.

Effect of Graphene/Spherical Graphite Ratio on the Properties of PLA/TPU Composites.

Wave-absorbing materials are developing in the direction of "light weight, wide frequency band, thin layer and high strength", and it is difficult to achieve the synergy between wave-absorbing performance and mechanical properties when graphene absorbent is compounded with a single resin matrix. In this paper, based on the preparation of a new composite absorbing wire with a graphene (GR)/spherical graphite (SG) double absorbent and polylactic acid (PLA)/thermoplastic polyurethane (TPU) double matrix, we proposed a new method to prepare samples for testing the electromagnetic parameters and tensile strength by fused deposition modeling (FDM). Furthermore, the effect of SG/GR ratio on the microwave absorbing properties and mechanical properties of PLA/TPU composites was specifically studied.

Speed-dependent adaptive partitioning in QM/MM MD simulations of displacement damage in solid-state systems.

Solids undergo displacement damage (DD) when interacting with energetic particles, which may happen during the fabrication of semiconductor devices, in harsh environments and in certain analysis techniques. Simulations of DD generation are usually carried out using classical molecular dynamics (MD), but classical MD does not account for all the effects in DD, as demonstrated by ab initio calculations of model systems in the literature. A complete ab initio simulation of DD generation is impractical due to the large number of atoms involved.

Plasma miR-1, but not Extracellular Vesicle miR-1, Functions as a Potential Biomarker for Colorectal Cancer Diagnosis.

Background: miRNAs have been proved to function as diagnostic biomarkers. Extracellular vesicles (EVs) are carriers of miRNAs. This study aimed to investigate the diagnostic potential of miR-1 in plasma and extracellular vesicles (EVs) for patients with colorectal cancer (CRC).

On-the-fly determination of active region centers in adaptive-partitioning QM/MM.

Quantum mechanics/molecular mechanics (QM/MM) methods are widely used in molecular dynamics (MD) simulations of large systems. By partitioning the system into active and environmental regions and treating them with different levels of theory, QM/MM methods achieve accuracy and efficiency at the same time. Adaptive-partitioning (AP) QM/MM allows the partition of the system to change during the MD simulation, making it possible to simulate processes in which the active and environmental regions exchange atoms or molecules, such as processes in solutions or solids.

Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems.

Quantum mechanics/molecular mechanics (QM/MM) is the method of choice for atomistic simulations of large systems that can be partitioned into active and environmental regions. Adaptive-partitioning (AP) methods extend the applicability of QM/MM, allowing active regions to change during the simulation. AP methods achieve continuous potential energy surface (PES) by introducing buffer regions in which atoms have both QM and MM characters.

Cobweb-like Structural Stimuli-Responsive Composite with Oil Warehouse and Transportation System for Oil Storage and Recyclable Smart-Lubrication.

Despite recent advances in the stimuli-responsive composites for oil storage and smart lubrication, achieving the high oil storage and recyclable smart-lubrication remains a challenge. Herein, a novel cobweb-like structural system consisting of oil warehouse and transportation system was designed and prepared and it shows high capacity of oil storage and recyclable smart-lubrication. Hollow SiO microspheres grated of KH550 and porous polyimide (PPI) were used as oil warehouse and pipeline, respectively, to build the smart system.

Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory.

A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme avoids either the need to calculate many unoccupied levels as in time-dependent density functional theory (TDDFT) or the need for many self-consistent ensemble calculations. The symmetry-eigenstate Hartree-exchange (SEHX) approximation yields results comparable to standard TDDFT for atoms.

Understanding band gaps of solids in generalized Kohn-Sham theory.

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added.

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds).

Dual-Triggered and Thermally Reconfigurable Shape Memory Graphene-Vitrimer Composites.

Conventional thermoset shape memory polymers can maintain a stable permanent shape, but the intrinsically chemical cross-linking leads to shape that cannot be altered. In this paper, we prepared shape memory graphene-vitrimer composites whose shape can be randomly changed via dynamic covalent transesterification reaction. Consecutive shape memory cycles indicate stable shape memory with undetected strain shift and constant shape fixity and recovery values (Rf > 99%, Rr > 98%).

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems.

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory.

Excitons in Time-Dependent Density-Functional Theory.

This chapter gives an overview of the description of the optical and dielectric properties of bulk insulators and semiconductors in time-dependent density-functional theory (TDDFT), with an emphasis on excitons. We review the linear-response formalism for periodic solids, discuss excitonic exchange-correlation kernels, calculate exciton binding energies for various materials, and compare the treatment of excitons with TDDFT and with the Bethe-Salpeter equation.