Reverse Process Research Articles

Recent Advances in Research on Active Compounds Against Hepatic Fibrosis.

Almost all chronic liver diseases cause fibrosis, which can lead to cirrhosis and eventually liver cancer. Liver fibrosis is now considered to be a reversible pathophysiological process and suppression of fibrosis is necessary to prevent liver cancer. At present, no specific drugs have been found that have hepatic anti-fibrotic activity. The research progress of anti-hepatic fibrosis compounds in recent ten years was reviewed to provide a reference for the design and development of anti-hepatic fibrosis drugs. According to the structure of the compounds, they are divided into monocyclic compounds, fused-heterocyclic compounds, and acyclic compounds. In this article, the natural products and synthetic compounds with anti-fibrotic activity in recent ten years were reviewed, with emphasis on their pharmacological activity and structure-activity relationship (SAR). Most of these compounds are natural active products and their derivatives, and there are few researches on synthetic compounds and SAR studies on natural product.

Comparative Retention Analysis of Intercalated Cations Inside the Interlayer Gallery of Lamellar and Nonlamellar Graphene Oxide Membranes in Reverse Osmosis Process: A Molecular Dynamics Study.

Over the past decade, multilayered graphene oxide (GO) membranes have emerged as promising candidates for desalination applications. Despite their potential, a comprehensive understanding of separation mechanisms remains elusive due to the intricate morphology and structural arrangement of interlayer galleries. Moreover, a critical concern of multilayered GO membranes is their susceptibility to swelling within aqueous environments, which hinders their practical implementation. Therefore, this study introduces cation intercalation within GO laminates to elucidate the underlying factors governing swelling behavior and subsequently mitigate it. Moreover, this study performed nonequilibrium molecular dynamics simulations on the cation (Mg2+ or K+)-intercalated lamellar and nonlamellar GO membranes to understand the effect of the arrangement of GO sheets on the retention time of intercalated cations within GO layers, water permeance, and salt rejection mechanism in the reverse osmosis process using cation-intercalated GO membranes. Our results highlight that lamellar GO membranes exhibit higher water permeance, attributed to their well-defined interlayer gallery structure. On the other hand, nonlamellar GO membranes display superior salt rejection due to their complex interlayer gallery structure that impedes salt permeation. Moreover, the structural complexity of nonlamellar GO membranes contributes to greater stability by retention of the more intercalated cations for a longer time within the layers. Furthermore, it is observed that a higher percentage of Mg2+ cations remained inside the GO laminates as compared to K+ cations, hence resulting in the greater stability of the Mg2+-intercalated GO membrane in the aqueous environment.

Enhancing Rate Capability, Capacity, and Durability of Co‐Doped Germanium Phosphide Anodes for Li‐Ion Batteries

AbstractWhile germanium‐based anodes for Li‐ion batteries (LIBs) have potential to offer high energy density, their commercialization is impeded by low ionic and electronic conductivity and poor tolerance to volume change during cycling. Here a new quaternary CuGeSiP3 anode is reported to simultaneously overcome these limitations. Synthesized via ball milling process, CuGeSiP3 displays high ionic and electronic conductivity and excellent flexibility to accommodate volume change, attributed to increased structural entropy and reversible formation of favorable intermediates of both electronic and Li ion conductors, as confirmed by experimental measurements and theoretical calculations. When used as an LIB anode, CuGeSiP3 demonstrates large reversible capacity, high Coulombic efficiency, robust cycling stability, and high‐rate capability because it undergoes a reversible lithiation process that involves intercalation and conversion reaction. When composited with layered graphite, the electrode demonstrates exceptional cycling stability (1 261 mA h g−1 after 600 cycles at 400 mA g−1 and 861 mA h g−1 after 1 450 cycles at 20 00 mA g−1) and ultrahigh rate capability (448 mA h g−1 at 20 000 mA g−1). Further, the quaternary, pentanary, and hexanary cation‐disordered phosphides are also synthesized, all having similar Li‐storage superiority, implying the multiple co‐doping strategy is applicable to other material systems.

Unifying Historical-Research and Drama-Interpretation: A Methodological Exploration of Textile Historical Materials in Chinese Classical Dramatic Literature

This paper puts the relationship between textile phenomena and textile historical materials in Chinese classical dramatic literature under the perspective of literature, history and textiles, introduces the goal orientation of "unifying historical-research and drama-interpretation", explains the nature of textile phenomena in classical dramatic literature, and the process of obtaining textile historical materials, and discusses the mechanism of "multi-dimensional mutual reference" of textile historical materials. The methodology believes that based on the mechanism of textile historical materials in Chinese classical dramatic literature, the positive process is the historical interpretation of textile phenomena, while the reverse process is the literary evidence of textile historical facts. The corresponding logical system attempts to solve the problem of "why Chinese classical dramatic literature has become a historical database for Chinese ancient textile research", and is expected to summarize the common regulations of extracting and studying the historical materials of textiles in various types of classical literary works.

Technical and financial feasibility of a chemicals recovery and energy and water production from a dairy wastewater treatment plant

Due to the high volume of wastewater produced from dairy factories, it is necessary to integrate a water recovery process with the treatment plant. Today, bipolar membrane electrodialysis units (BMEUs) are increasingly developed for wastewater treatment and reutilizing. This article aims to develop and evaluate (technical and cost analyses) a combined BMEU/batch reverse osmosis unit (BROU) process for the recovery of chemicals and water from the dairy wastewater plant. The combined BROU/BMEU process is able to simultaneously produce water and strong base-acid, and reduce power consumption due to the injection of concentrated feed flow into the BMEU. A comprehensive comparative analysis on the performances of two combined and stand-alone BMEU configurations are developed. The proposed combined technology for dairy factory wastewater treatment is designed on a new structure and configuration that can address superior cost analysis compared to similar technologies. Further, the optimal values of permeate flux and current density as two vital and influencing parameters on the performance of the studied dairy wastewater treatment process were calculated and discussed. From the outcomes, the total cost of production in the combined configuration has been reduced by approximately 26% compared to the stand-alone configuration. Increasing the feed concentration rate using the batch reverse osmosis process for the dairy wastewater treatment process can be an ideal solution from an economic point of view. Moreover, point (current density, feed concentration rate, total unit cost) = 328.9,7,14.37\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\left(328.9, 7, 14.37\\right)$$\\end{document} can be considered as an optimal point for the economic performance of the studied wastewater treatment process.

Effect of growth conditions on magnetization reversal and magnetic anisotropy in Co2Fe0.5Ti0.5Si quaternary Heusler alloy thin films

Ferromagnetic resonance and magneto-optic Kerr effect (MOKE) techniques are employed to unravel the nature of ‘in-plane’ (IP) magnetic anisotropy and magnetization reversal (MR) processes in magnetron-sputtered 100 nm Co2Fe0.5Ti0.5Si (CFTS) thin films, deposited (and subsequently annealed) at different substrate temperatures (Ts) ranging from 200 °C to 550 °C. By varying TS, the CFTS films are produced with different amounts of anti-site (AS) atomic disorder. Irrespective of the degree of AS disorder, the IP uniaxial magnetic anisotropy (UMA) is prevalent in all the CFTS films. The TS450 and TS500 films, deposited at T S = 450 °C and 500 °C, stand out as they have (i) the least AS disorder, (ii) lowest value (α = 0.0055) of the Gilbert damping constant, (iii) high saturation magnetization ( ≅770 G ) at 300 K, (iv) UMA energy density as high as ≅1.6×104erg/cc at 120 K dropping to ≅1.0×104erg/cc at 300 K, (v) spin-wave stiffness ( D ) at T = 0 K, D0≅175 meVÅ2 and, as in other CFTS films, the electron–magnon interaction is primarily responsible for the thermal renormalization of D . Furthermore, in the TS450 and TS500 films, MOKE hysteresis loops at various angles ( ψH ) that the field makes with the easy axis in the film plane, reveals two mutually exclusive UMAs, UMA1≫UMA2 , with easy axes perpendicular to each other. By contrast, only a single UMA is observed in all the remaining films. When ψH=0∘ , MOKE domain images reveal that, consistent with the uniaxial nature of magnetic anisotropy, an abrupt reversal of magnetization is accompanied by the formation of 180° domains. When ψH = 90°, due to the presence of two UMAs in TS450 and TS500 films, following the field reversal, first the reverse domains nucleate and then grow at the expense of the fundamental domains through field-induced domain wall motion.

Optimal operation of reverse osmosis desalination process with deep reinforcement learning methods

AbstractThe reverse osmosis (RO) process is a well-established desalination technology, wherein energy-efficient techniques and advanced process control methods significantly reduce production costs. This study proposes an optimal real-time management method to minimize the total daily operation cost of an RO desalination plant, integrating a storage tank system to meet varying daily freshwater demand. Utilizing the dynamic model of the RO process, a cascade structure with two reinforcement learning (RL) agents, namely the deep deterministic policy gradient (DDPG) and deep Q-Network (DQN), is developed to optimize the operation of the RO plant. The DDPG agent, manipulating the high-pressure pump, controls the permeate flow rate to track a reference setpoint value. Simultaneously, the DQN agent selects the optimal setpoint value and communicates it to the DDPG controller to minimize the plant’s operation cost. Monitoring storage tanks, permeate flow rates, and water demand enables the DQN agent to determine the required amount of permeate water, optimizing water quality and energy consumption. Additionally, the DQN agent monitors the storage tank’s water level to prevent overflow or underflow of permeate water. Simulation results demonstrate the effectiveness and practicality of the designed RL agents.

Synthesis, Characterization, and Properties of a Titanium(IV)-Tetrathiafulvalene-Based Complex.

To deeply investigate the interaction between a tetrathiafulvalene (TTF) unit and a Ti(IV) center, a monomeric heteroleptic octahedral Ti(IV) complex containing a diimine ligand composed of a 1,10-phenanthroline core fused with a TTF fragment (ligand 2a) was prepared. The stable complex formulated as Ti(1)2(2a), where 1 is a 2,2'-biphenolato derivative, was efficiently synthesized by following a one-step approach. This complex and its model species [Ti(1)2(2b)] were fully characterized in solution, and their solid-state structures were established by single-crystal X-ray diffraction analysis. Density functional theory calculations allowed the assignment of the frontier orbitals involved in the electronic transitions characterized by ultraviolet-visible absorption spectroscopy. Electrochemical and spectroelectrochemical studies revealed that the TTF unit within Ti(1)2(2a) can undergo two reversible one-electron oxidation processes; a reversible one-electron reduction of the Ti(IV) atom was highlighted. The photophysical measurements performed for this donor-acceptor molecular system indicated that an electron transfer process upon light excitation occurred within Ti(1)2(2a).

Observation of reversible and irreversible charge transfer processes in dye-monolayer graphene systems using Raman spectroscopy as a tool

Herein, we report the Raman spectroscopy of crystal violet (CV) and IR-780 Iodide molecules dispersed on the monolayer graphene film (MGF). In the CV-MGF system, the enhancement in the Raman scattering of CV molecules is observed irrespective of the location probed during the spectral measurements. This enhancement is due to the charge transfer from the MGF to CV molecules. However, in the case of the IR-780 Iodide – MGF system, the enhancement of Raman scattering of dye molecules or MGF is observed strongly depending upon the probed location. These observations indicate that the charge transfer is irreversible and reversible in the CV-MGF and IR-780 Iodide–MGF systems, respectively. Importantly, for the first time, this experimental study revealed that enhancing the Raman scattering of MGF is possible through the “chemical mechanism” with suitable dye molecules apart from the “electromagnetic mechanism” with plasmonic hot spots of the metal nanoparticles and photonic nanojets of single dielectric microparticles.

Ferrocene-based amides, amines and alcohols as a platform for the design and synthesis of redox-active hybrids: Synthesis, electrochemical and computational studies

Herein we report on the synthesis and characterization of a number of the simplest ferrocenes, namely Fc-amides (4a-i), Fc-amines (5a-i) and Fc-alcohol (1), as starting materials for the synthesis of redox-active ferrocene-modified compounds. Suitable conditions allowed preparing a seria of various ferrocenes with aliphatic and aromatic substituents in good to high yields. The title products were characterized by 1H, 13C NMR, IR, ESI-MS analytical methods. The structure of ferrocenyl(ortho-chlorophenyl) methanol (1) was determined by single-crystal X-ray diffraction. Geometrical parameters in compound 1 were calculated using the ab initio MP2/6-31G* method and based on the advanced DFT calculations, DFT wb97xd/6-31G* and DFT wb97xd/6-311+G*. Electrochemical investigations by cyclic voltammetry revealed reversible redox processes for the ferrocenyl amides. Potentials were also calculated using two basis sets, 6-31G* and 6-311+G*, and demonstrated a high degree of correlation with experimental results.

Flash melting amorphous ice.

Water can be vitrified if it is cooled at high rates, which makes it possible to outrun crystallization in so-called no man's land, a range of deeply supercooled temperatures where water crystallizes rapidly. Here, we study the reverse process in pure water samples by flash melting amorphous ice with microsecond laser pulses. Time-resolved electron diffraction reveals that the sample transiently crystallizes despite a heating rate of more than 5 × 106 K/s, even though under the same conditions, vitrification can be achieved with a similar cooling rate of 107 K/s. Moreover, we observe different crystallization kinetics for amorphous solid water and hyperquenched glassy water. These experiments open up new avenues for elucidating the crystallization mechanism of water and studying its dynamics in no man's land. They also add important insights into the laser melting and revitrification processes that are integral to the emerging field of microsecond time-resolved cryo-electron microscopy.

Multi-plane denoising diffusion-based dimensionality expansion for 2D-to-3D reconstruction of microstructures with harmonized sampling

Acquiring reliable microstructure datasets is a pivotal step toward the systematic design of materials with the aid of integrated computational materials engineering (ICME) approaches. However, obtaining three-dimensional (3D) microstructure datasets is often challenging due to high experimental costs or technical limitations, while acquiring two-dimensional (2D) micrographs is comparatively easier. To deal with this issue, this study proposes a novel framework called ‘Micro3Diff’ for 2D-to-3D reconstruction of microstructures using diffusion-based generative models (DGMs). Specifically, this approach solely requires pre-trained DGMs for the generation of 2D samples, and dimensionality expansion (2D-to-3D) takes place only during the generation process (i.e., reverse diffusion process). The proposed framework incorporates a concept referred to as ‘multi-plane denoising diffusion’, which transforms noisy samples (i.e., latent variables) from different planes into the data structure while maintaining spatial connectivity in 3D space. Furthermore, a harmonized sampling process is developed to address possible deviations from the reverse Markov chain of DGMs during the dimensionality expansion. Combined, we demonstrate the feasibility of Micro3Diff in reconstructing 3D samples with connected slices that maintain morphologically equivalence to the original 2D images. To validate the performance of Micro3Diff, various types of microstructures (synthetic or experimentally observed) are reconstructed, and the quality of the generated samples is assessed both qualitatively and quantitatively. The successful reconstruction outcomes inspire the potential utilization of Micro3Diff in upcoming ICME applications while achieving a breakthrough in comprehending and manipulating the latent space of DGMs.

Actomyosin-II protects axons from degeneration induced by mild mechanical stress.

Whether, to what extent, and how the axons in the central nervous system (CNS) can withstand sudden mechanical impacts remain unclear. By using a microfluidic device to apply controlled transverse mechanical stress to axons, we determined the stress levels that most axons can withstand and explored their instant responses at nanoscale resolution. We found mild stress triggers a highly reversible, rapid axon beading response, driven by actomyosin-II-dependent dynamic diameter modulations. This mechanism contributes to hindering the long-range spread of stress-induced Ca2+ elevations into non-stressed neuronal regions. Through pharmacological and molecular manipulations in vitro, we found that actomyosin-II inactivation diminishes the reversible beading process, fostering progressive Ca2+ spreading and thereby increasing acute axonal degeneration in stressed axons. Conversely, upregulating actomyosin-II activity prevents the progression of initial injury, protecting stressed axons from acute degeneration both in vitro and in vivo. Our study unveils the periodic actomyosin-II in axon shafts cortex as a novel protective mechanism, shielding neurons from detrimental effects caused by mechanical stress.

Utilization of Blackmouth Catshark (Galeus melastomus) Skins as an Alternative Source of Gelatin: Extraction and Physicochemical Characterization in Comparison to Porcine Skin Gelatin

The present study investigated the potential use of blackmouth catshark (Galeus melastomus) skins for gelatin production by employing a combined alkaline and acidic process. The yield of dry gelatin was relatively high (13.95%), showing a high protein content (87.80%), but low moisture (10.64%), ash (1.34%) and lipid (0.03%) contents, on a wet weight basis. Fish skin gelatin showed better color properties (>L*, <+b* values) than porcine skin gelatin and exhibited similar gel strength (315.4 g) and higher viscosity (5.90 cP) than the latter (p < 0.05). Although the electrophoretic study revealed that fish skin gelatin was degraded to a lesser extent than its mammalian counterpart, the resulting fish skin gelatin gels melted at a significantly lower temperature (Tm = 21.5 °C), whereas the reverse process (i.e., gelling) also occurred at a lower temperature (Ts = 10.6 °C) and required more time (ts = 29.5 min) compared to porcine skin gelatin gels (Tm = 30.4 °C, Ts = 19.4 °C and ts = 20.7 min). These differences were attributed to the different imino acid content, which was greater in mammalian gelatin (p < 0.05). The results suggested that the skins from blackmouth catshark can be potentially used as an alternative raw material for gelatin production, which will fill the needs of more diverse cultures that do not consume pork- or cow-related products.

Magnetization reversal and stability of vortex state in convex shaped cylindrical nanodisks

Cylindrical nanodisks typically exhibit in-plane magnetization reversal comprising of nucleation and propagation of a vortex closure state. Present work investigates the magnetization reversal process in a cylindrical disk of radius ranging from 20 nm to 100 nm in which the flat surfaces at top and bottom are modified to convex shaped surfaces. It is found that the nucleation of vortex state no longer occurs as a result of this surface modification. Instead, a buckled magnetization state is nucleated which transforms to reverse buckled state yielding a square hysteresis loop. However, the out-of-plane hysteresis loop exhibits a vortex state at remanence. Analytical calculation of total free energy of both vortex as well as buckled state and the comparison thereof shows that the vortex state is ground state if radius of nanodisk is above 60 nm . Below this critical radius, buckled state is the ground state. But the non-appearance of vortex state at remanence in in-plane hysteresis loop of all of the nanodisks indicates a presence of energy barrier between vortex and buckled state. Height of the energy barrier is estimated using nudged elastic band method (NEBM) in all cases which proves that the energy barrier for vortex state weakens and the barrier for buckled state intensifies with the reduction of nanodisk size. At the critical radius of 60 nm , crossover of the two barrier heights occurs. Eventually, at the radius of 30 nm , the vortex state becomes totally unstable which can be toppled to buckled state with the slightest of perturbation.

Inverted nucleation for photoinduced nonequilibrium melting.

Ultrafast photoinduced melting provides an essential platform for studying nonequilibrium phase transitions by linking the kinetics of electron dynamics to ionic motions. Knowledge of dynamic balance in their energetics is essential to understanding how the ionic reaction is influenced by femtosecond photoexcited electrons with notable time lag depending on reaction mechanisms. Here, by directly imaging fluctuating density distributions and evaluating the ionic pressure and Gibbs free energy from two-temperature molecular dynamics that verified experimental results, we uncovered that transient ionic pressure, triggered by photoexcited electrons, controls the overall melting kinetics. In particular, ultrafast nonequilibrium melting can be described by the reverse nucleation process with voids as nucleation seeds. The strongly driven solid-to-liquid transition of metallic gold is successfully explained by void nucleation facilitated by photoexcited electron-initiated ionic pressure, establishing a solid knowledge base for understanding ultrafast nonequilibrium kinetics.

Abstract PO5-24-09: Optimizing the Therapeutic Treatment of Breast Cancer Through a Dual Data-driven Theoretical Model

Abstract Despite rapid advancements in treatments and technology, breast cancer remains the second leading cause of cancer related morbidity in women in the US. As a heterogeneous disease, the unique genetic and phenotypic profile of each tumor complicates the prediction of treatment responses and optimized treatment strategies. One primary manifestation of phenotypic plasticity and concomitant intra-tumoral heterogeneity is the Epithelial-Mesenchymal Transition (EMT). The acquisition of migratory and invasive properties through EMT facilitates tumor metastasis and results in worse patient outcomes. As a result, the EMT and its reverse process (MET) often influence treatment response. However, the different mechanisms through which these therapeutic drugs affect the EMT-related phenotypic switching rates as well as each phenotype’s replication rates are unclear, and further investigation is required for better understanding their precise effect for directing optimal treatment strategies and improved patient outcomes. Here, we compile an atlas of publicly available metastatic and non-metastatic RNA sequencing data of breast cancer cell lines treated with therapeutic and chemotherapeutic drugs and propose a dual data-driven theoretical framework for understanding the effects of each drug on breast cancer treatment response. We infer the cell fractions, EMT phenotypic transition rates and phenotypic replication rates of each case through an extension of our previously developed hybrid data-driven and theoretical model, COMET. We infer single-cell RNA sequencing-derived EMT-related trajectories and apply a continuous time Markov chain model to infer inter-state transition rates. By analyzing the atlas of RNA sequencing data and integration with our framework, we gain novel insights into the context-specific mechanisms by which therapeutic drugs affect the phenotypic transition rates. This comprehensive understanding will contribute to optimizing breast cancer therapy and ultimately improving patient outcomes. Citation Format: A. Najafi. Optimizing the Therapeutic Treatment of Breast Cancer Through a Dual Data-driven Theoretical Model [abstract]. In: Proceedings of the 2023 San Antonio Breast Cancer Symposium; 2023 Dec 5-9; San Antonio, TX. Philadelphia (PA): AACR; Cancer Res 2024;84(9 Suppl):Abstract nr PO5-24-09.

A calculation method for optical properties of yolk shell based on deep learning.

The yolk shell is widely used in optoelectronic devices due to its excellent optical properties. Compared to single metal nanostructures, yolk shells have more controllable degrees of freedom, which may make experiments and simulations more complex. Using neural networks can efficiently simplify the computational process of yolk shell. In our work, the relationship between the size and the absorption efficiency of the yolk-shell structure is established using a backpropagation neural network (BPNN), significantly simplifying the calculation process while ensuring accuracy equivalent to discrete dipole scattering (DDSCAT). The absorption efficiency of the yolk shell was comprehensively described through the forward and reverse prediction processes. In forward prediction, the absorption spectrum of yolk shell is obtained through its size parameter. In reverse prediction, the size parameters of yolk shells are predicted through absorption spectra. A comparison with the traditional DDSCAT demonstrated the high precision prediction capability and fast computation of this method, with minimal memory consumption.

Development of planar pressure sensors based on SWCNTs and Poly(aniline)

Planar flexible pressure sensors were produced with single-walled carbon nanotubes (SWCNTs) and poly(aniline) (PANI) composite. Both materials have been processed as films from liquid suspension onto poly(ethylene) terephthalate (PET) substrate, using indium tin oxide electrodes as lateral electrodes. In this device geometry, the pressure can be applied uniformly to the sensing material, reducing its cross-sectional area, and thus increasing the electrical resistance. After pressure removal, the resistance recovers the initial value, a reversible process that can be used in cycles to monitor pressure variations in larger areas and ranges. This device presents a more linear response when compared with layered pressure sensors, where the sensitivity is commonly limited by the mechanical failure of the bottom/top electrodes. Therefore, this approach can be adapted to produce low-cost pressure sensors that allow the monitoring of larger pressure values (up to ∼ 2.2 MPa). The sensor also responds to lower pressure values being applied in punctual regions, in this case, the electrical resistance drops because the sensor responds as an equivalent parallel resistance.

Tetrazolate-based neutral Cu(I) complex for efficient and short-lived blue thermally activated delayed fluorescence

Endowing thermally activated delayed fluorescence (TADF) emitters simultaneously with high emission quantum yields and short radiative lifetimes is of fundamental significance in optoelectronic field. In this contribution, two neutral tetrahedral Cu(I) complexes (1 and 2) have been developed, which realize blue-TADF with photoluminescent quantum yield of up to 85 % due to the high structural rigidity. Meanwhile, short TADF lifetimes (<10 μs) of the Cu(I) complexes suggest that the synergistic effects of small ΔE(S1-T1) gap and relatively large SOC value introduced by the copper ion could facilitate fast reverse ISC processes compared to the typical organic-TADF materials.