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1.
PLoS One ; 19(3): e0299039, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38427648

RESUMO

The chemical etching of germanium in Br2 environment at elevated temperatures is described by the Michaelis-Menten equation. The validity limit of Michaelis-Menten kinetics is subjected to the detailed analysis. The steady-state etching rate requires synergy of two different process parameters. High purity gas should be directed to the substrate on which intermediate reaction product does not accumulate. Theoretical calculations indicate that maximum etching rate is maintained when 99.89% of the germanium surface is covered by the reaction product, and 99.9999967% of the incident Br2 molecules are reflected from the substrate surface. Under these conditions, single GeBr2 molecule is formed after 30 million collisions of Br2 molecules with the germanium surface.


Assuntos
Germânio , Modelos Químicos , Algoritmos , Cinética , Física
2.
PLoS One ; 19(3): e0300113, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38466687

RESUMO

This work demonstrates how a simulation of political discourse can be formulated using variables of the agents' behaviors in a simulation, as thermodynamic variables. With these relations the methodology provides an approach to create a correspondence between the variables of an agent based social system and those of a thermodynamic system. Extended from this observation, diagrams akin to a P-V diagram for gases can be created for this social system. The basic thermodynamic variables of temperature, pressure and volume are defined from a system of agents with political and non-political actions engaged in simulated political discourse. An equation of state is defined for the simulated political phenomenon. Through this equation of state the full thermodynamic map of the system is presented under a P-V diagram with isothermal and isentropic lines, which is able to represent the political situation of the system at each point of time. The classic election cycle that takes place can be represented on this thermodynamic map (corresponding to an Otto cycle). This provides a possibility for researching macroscopic social cycles as a thermodynamic/informational cycle as the traces on the thermodynamic map show similarities to an Otto cycle. Such a formulation reinforces the endeavours of social physics to view social phenomena with physical principles.


Assuntos
Física , Política , Termodinâmica , Temperatura , Simulação por Computador
3.
PLoS Comput Biol ; 20(3): e1011916, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38470870

RESUMO

Discovering mathematical equations that govern physical and biological systems from observed data is a fundamental challenge in scientific research. We present a new physics-informed framework for parameter estimation and missing physics identification (gray-box) in the field of Systems Biology. The proposed framework-named AI-Aristotle-combines the eXtreme Theory of Functional Connections (X-TFC) domain-decomposition and Physics-Informed Neural Networks (PINNs) with symbolic regression (SR) techniques for parameter discovery and gray-box identification. We test the accuracy, speed, flexibility, and robustness of AI-Aristotle based on two benchmark problems in Systems Biology: a pharmacokinetics drug absorption model and an ultradian endocrine model for glucose-insulin interactions. We compare the two machine learning methods (X-TFC and PINNs), and moreover, we employ two different symbolic regression techniques to cross-verify our results. To test the performance of AI-Aristotle, we use sparse synthetic data perturbed by uniformly distributed noise. More broadly, our work provides insights into the accuracy, cost, scalability, and robustness of integrating neural networks with symbolic regressors, offering a comprehensive guide for researchers tackling gray-box identification challenges in complex dynamical systems in biomedicine and beyond.


Assuntos
Benchmarking , Aprendizado de Máquina , Redes Neurais de Computação , Física , Biologia de Sistemas
4.
Int J Mol Sci ; 25(5)2024 Feb 29.
Artigo em Inglês | MEDLINE | ID: mdl-38474079

RESUMO

Mitochondria are commonly perceived as "cellular power plants". Intriguingly, power conversion is not their only function. In the first part of this paper, we review the role of mitochondria in the evolution of eukaryotic organisms and in the regulation of the human body, specifically focusing on cancer and autism in relation to mitochondrial dysfunction. In the second part, we overview our previous works, revealing the physical principles of operation for proton-pumping complexes in the inner mitochondrial membrane. Our proposed simple models reveal the physical mechanisms of energy exchange. They can be further expanded to answer open questions about mitochondrial functions and the medical treatment of diseases associated with mitochondrial disorders.


Assuntos
Mitocôndrias , Membranas Mitocondriais , Humanos , Mitocôndrias/fisiologia , Membranas Mitocondriais/metabolismo , Bombas de Próton/metabolismo , Física , Biologia
5.
Phys Rev Lett ; 132(9): 090001, 2024 Mar 01.
Artigo em Inglês | MEDLINE | ID: mdl-38489629

RESUMO

The 20th century witnessed the emergence of many paradigm-shifting technologies from the physics community, which have revolutionized medical diagnostics and patient care. However, fundamental medical research has been mostly guided by methods from areas such as cell biology, biochemistry, and genetics, with fairly small contributions from physicists. In this Essay, I outline some key phenomena in the human body that are based on physical principles and yet govern our health over a vast range of length and time scales. I advocate that research in life sciences can greatly benefit from the methodology, know-how, and mindset of the physics community and that the pursuit of basic research in medicine is compatible with the mission of physics. Part of a series of Essays that concisely present author visions for the future of their field.


Assuntos
Pesquisa Biomédica , Física , Humanos , Física/história , Física/métodos
6.
Comput Methods Programs Biomed ; 247: 108081, 2024 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-38428251

RESUMO

BACKGROUND AND OBJECTIVES: Physics-informed neural networks (PINNs) can be used to inversely model complex physical systems by encoding the governing partial differential equations and training data into the neural network. However, neural networks are known to be biased towards learning less complex functions, called spectral bias. This has important implications in modeling cardiovascular flows, where spatial frequencies can vary substantially across anatomies and pathologies (e.g., aneurysms or stenoses). Recent evidence suggests that Fourier-based activation functions have desirable properties, and can potentially reduce spectral bias; however, the performance and adequacy of such Fourier activation functions have not yet been evaluated in patient-specific cardiovascular flow applications. METHODS: The performance of sine activation function was evaluated against tanh and swish activation functions in a 1D advection-diffusion problem, an eccentric 2D stenosis model (Re=5000), and a patient-specific 3D aortic model (Re=823) under pulsatile flow conditions. CFD simulations were performed at high spatio-temporal resolution and data points were extracted for training the neural network. The number of training data points were normalized by L/D. The performance of the PINNs framework was evaluated with increasing number of training data points and across all three activation functions. RESULTS: Our results demonstrate that sine activation function presents desirable characteristics, such as monotonic reduction in errors, relatively faster convergence, and accurate eigen spectra at higher modes, compared to tanh and swish activation functions. Interestingly, for all activation functions, the domain-averaged errors tended to asymptote at ≈15-20% despite substantial increase in training point density. For 2D eccentric stenosis, errors asymptoted at a sensor point density of 40L/D. For 3D patient-specific aorta, this asymptote was achieved at 180L/D for all three activation functions with an error of ≈15% although sine activation function demonstrated relatively faster convergence. CONCLUSIONS: We have demonstrated that Fourier-based activation functions have higher performance in terms of accuracy and convergence properties for cardiovascular flow applications; however, inherent challenges of neural networks (e.g., spectral bias) can limit the accuracy to ≈15% under physiological, 3D patient-specific blood flow conditions.


Assuntos
Aorta , Redes Neurais de Computação , Humanos , Constrição Patológica , Difusão , Física
7.
Bioinformatics ; 40(2)2024 02 01.
Artigo em Inglês | MEDLINE | ID: mdl-38317055

RESUMO

MOTIVATION: Many membrane peripheral proteins have evolved to transiently interact with the surface of (curved) lipid bilayers. Currently, methods to quantitatively predict sensing and binding free energies for protein sequences or structures are lacking, and such tools could greatly benefit the discovery of membrane-interacting motifs, as well as their de novo design. RESULTS: Here, we trained a transformer neural network model on molecular dynamics data for >50 000 peptides that is able to accurately predict the (relative) membrane-binding free energy for any given amino acid sequence. Using this information, our physics-informed model is able to classify a peptide's membrane-associative activity as either non-binding, curvature sensing, or membrane binding. Moreover, this method can be applied to detect membrane-interaction regions in a wide variety of proteins, with comparable predictive performance as state-of-the-art data-driven tools like DREAMM, PPM3, and MODA, but with a wider applicability regarding protein diversity, and the added feature to distinguish curvature sensing from general membrane binding. AVAILABILITY AND IMPLEMENTATION: We made these tools available as a web server, coined Protein-Membrane Interaction predictor (PMIpred), which can be accessed at https://pmipred.fkt.physik.tu-dortmund.de.


Assuntos
Proteínas de Membrana , Peptídeos , Peptídeos/química , Proteínas de Membrana/química , Sequência de Aminoácidos , Redes Neurais de Computação , Física
8.
Radiol Phys Technol ; 17(1): 47-59, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38351261

RESUMO

Magnetic resonance imaging (MRI) is an indispensable diagnostic imaging technique used in the clinical setting. MRI is advantageous over X-ray and computed tomography (CT), because the contrast provided depends on differences in the density of various organ tissues. In addition to MRI systems in hospitals, more than 100 systems are used for research purposes in Japan in various fields, including basic scientific research, molecular and clinical investigations, and life science research, such as drug discovery, veterinary medicine, and food testing. For many years, additional preclinical imaging studies have been conducted in basic research in the fields of radiation technology, medical physics, and radiology. The preclinical MRI research includes studies using small-bore and whole-body MRI systems. In this review, we focus on the animal study using small-bore MRI systems as "preclinical MRI". The preclinical MRI can be used to elucidate the pathophysiology of diseases and for translational research. This review will provide an overview of previous preclinical MRI studies such as brain, heart, and liver disease assessments. Also, we provide an overview of the utility of preclinical MRI studies in radiological physics and technology.


Assuntos
Radiologia , Tecnologia Radiológica , Animais , Imageamento por Ressonância Magnética/métodos , Análise Espectral , Física
9.
J Chem Theory Comput ; 20(5): 1763-1776, 2024 Mar 12.
Artigo em Inglês | MEDLINE | ID: mdl-38413010

RESUMO

Biomolecular research traditionally revolves around comprehending the mechanisms through which peptides or proteins facilitate specific functions, often driven by their relevance to clinical ailments. This conventional approach assumes that unraveling mechanisms is a prerequisite for wielding control over functionality, which stands as the ultimate research goal. However, an alternative perspective emerges from physics-based inverse design, shifting the focus from mechanisms to the direct acquisition of functional control strategies. By embracing this methodology, we can uncover solutions that might not have direct parallels in natural systems, yet yield crucial insights into the isolated molecular elements dictating functionality. This provides a distinctive comprehension of the underlying mechanisms.In this context, we elucidate how physics-based inverse design, facilitated by evolutionary algorithms and coarse-grained molecular simulations, charts a promising course for innovating the reverse engineering of biopolymers interacting with intricate fluid phases such as lipid membranes and liquid protein phases. We introduce evolutionary molecular dynamics (Evo-MD) simulations, an approach that merges evolutionary algorithms with the Martini coarse-grained force field. This method directs the evolutionary process from random amino acid sequences toward peptides interacting with complex fluid phases such as biological lipid membranes, offering significant promises in the development of peptide-based sensors and drugs. This approach can be tailored to recognize or selectively target specific attributes such as membrane curvature, lipid composition, membrane phase (e.g., lipid rafts), and protein fluid phases. Although the resulting optimal solutions may not perfectly align with biological norms, physics-based inverse design excels at isolating relevant physicochemical principles and thermodynamic driving forces governing optimal biopolymer interaction within complex fluidic environments. In addition, we expound upon how physics-based evolution using the Evo-MD approach can be harnessed to extract the evolutionary optimization fingerprints of protein-lipid interactions from native proteins. Finally, we outline how such an approach is uniquely able to generate strategic training data for predictive neural network models that cover the whole relevant physicochemical domain. Exploring challenges, we address key considerations such as choosing a fitting fitness function to delineate the desired functionality. Additionally, we scrutinize assumptions tied to system setup, the targeted protein structure, and limitations posed by the utilized (coarse-grained) force fields and explore potential strategies for guiding evolution with limited experimental data. This discourse encapsulates the potential and remaining obstacles of physics-based inverse design, paving the way for an exciting frontier in biomolecular research.


Assuntos
Simulação de Dinâmica Molecular , Física , Termodinâmica , Peptídeos , Biopolímeros , Lipídeos
10.
Protein Sci ; 33(3): e4902, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38358129

RESUMO

The goal of precision medicine is to utilize our knowledge of the molecular causes of disease to better diagnose and treat patients. However, there is a substantial mismatch between the small number of food and drug administration (FDA)-approved drugs and annotated coding variants compared to the needs of precision medicine. This review introduces the concept of physics-based precision medicine, a scalable framework that promises to improve our understanding of sequence-function relationships and accelerate drug discovery. We show that accounting for the ensemble of structures a protein adopts in solution with computer simulations overcomes many of the limitations imposed by assuming a single protein structure. We highlight studies of protein dynamics and recent methods for the analysis of structural ensembles. These studies demonstrate that differences in conformational distributions predict functional differences within protein families and between variants. Thanks to new computational tools that are providing unprecedented access to protein structural ensembles, this insight may enable accurate predictions of variant pathogenicity for entire libraries of variants. We further show that explicitly accounting for protein ensembles, with methods like alchemical free energy calculations or docking to Markov state models, can uncover novel lead compounds. To conclude, we demonstrate that cryptic pockets, or cavities absent in experimental structures, provide an avenue to target proteins that are currently considered undruggable. Taken together, our review provides a roadmap for the field of protein science to accelerate precision medicine.


Assuntos
Medicina de Precisão , Proteínas , Humanos , Proteínas/química , Simulação por Computador , Física , Descoberta de Drogas , Simulação de Dinâmica Molecular
11.
Molecules ; 29(4)2024 Feb 13.
Artigo em Inglês | MEDLINE | ID: mdl-38398581

RESUMO

The rank ordering of ligands remains one of the most attractive challenges in drug discovery. While physics-based in silico binding affinity methods dominate the field, they still have problems, which largely revolve around forcefield accuracy and sampling. Recent advances in machine learning have gained traction for protein-ligand binding affinity predictions in early drug discovery programs. In this article, we perform retrospective binding free energy evaluations for 172 compounds from our internal collection spread over four different protein targets and five congeneric ligand series. We compared multiple state-of-the-art free energy methods ranging from physics-based methods with different levels of complexity and conformational sampling to state-of-the-art machine-learning-based methods that were available to us. Overall, we found that physics-based methods behaved particularly well when the ligand perturbations were made in the solvation region, and they did not perform as well when accounting for large conformational changes in protein active sites. On the other end, machine-learning-based methods offer a good cost-effective alternative for binding free energy calculations, but the accuracy of their predictions is highly dependent on the experimental data available for training the model.


Assuntos
Aprendizado de Máquina , Proteínas , Ligantes , Análise Custo-Benefício , Estudos Retrospectivos , Termodinâmica , Proteínas/química , Ligação Proteica , Física , Sítios de Ligação
12.
Environ Sci Pollut Res Int ; 31(13): 19974-19985, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38368300

RESUMO

Using organic waste and residue streams to be turned into valuable and greener materials for various applications has proven an efficient and suitable strategy. In this work, two green materials (nanosponges and a polymer) were synthesized using potato peels and applied for the first time to adsorb and recover Neodymium (Nd3+) from aqueous solutions. The recovery of Nd3+ that belongs to the rare earth elements has attracted important interest due to its/their importance in several industrial and technological applications. The fine potato peel waste (FPPW) polymer presented an irregular shape and porous surface. At the same time, the ß-cyclodextrin (ß-CD) nanosponges had uniform distribution with regular and smooth shapes. ß-CD nanosponges exhibited a much higher total carboxyl content (4.02 mmol g-1) than FPPW (2.50 mmol g-1), which could impact the Nd3+ adsorption performance because carboxyl groups can interact with cations. The adsorption capacity increased with the increase of the pH, reaching its maximum at pHs 6-7 for ß-CD nanosponges and 4-7 for FPPW polymer. The kinetic and equilibrium data were well-fitted by General order and Liu models. ß-CD nanosponges attained adsorption capacity near 100 mg Nd per gram of adsorbent. Thermodynamic and statistical physical results corroborated that the adsorption mechanism was due to electrostatic interaction/complexation and that the carboxyl groups were important in the interactions. ß-CD nanosponges (three cycles of use) were more effective than FPPW (one cycle of use) in the regeneration. Finally, ß-CD nanosponges could be considered an eco-friendly adsorbent to recover Nd3+ from aqueous matrices.


Assuntos
Solanum tuberosum , beta-Ciclodextrinas , Neodímio , Adsorção , Polímeros , beta-Ciclodextrinas/química , Água/química , Física , Cinética
13.
Chemosphere ; 352: 141356, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38309603

RESUMO

Naphthalene, the most abundant polycyclic aromatic hydrocarbon in the atmosphere, significantly influences OH consumption and secondary organic aerosol (SOA) formation. Naphthoquinone (NQ) is a significant contributor to ring-retaining SOA from naphthalene degradation, impacting the redox properties and toxicity of ambient particles. However, inconsistencies persist regarding concentrations of its isomers, 1,2-NQ and 1,4-NQ. In present work, our theoretical investigation into naphthalene's reaction with OH and subsequent oxygenation unveils their role in SOA formation. The reaction kinetics of initial OH and subsequent O2 oxidation was extensively studied using high-level quantum chemical methods (DLPNO-CCSD(T)/aug-ccpVQZ//M052x-D3/6-311++G(d,p)) combined with RRKM/master equation simulations. The reactions mainly proceed through electrophilic addition and abstraction from the aromatic ring. The total rate coefficient of naphthalene + OH at 300 K and 1 atm from our calculation (7.2 × 10-12 cm3 molecule-1 s-1) agrees well with previous measurements (∼1 × 10-11 cm3 molecule-1 s-1). The computed branching ratios facilitate accurate product yield determination. The largest yield of 1-hydroxynaphthalen-1-yl radical (add1) producing the major precursor of RO2 is computed to be 93.8 % in the ambient environment. Our calculated total rate coefficient (5.2 × 10-16 cm3 molecule-1 s-1) for add1 + O2 closely matches that of limited experimental data (8.0 × 10-16 cm3 molecule-1 s-1). Peroxy radicals (RO2) generated from add1 + O2 include 4-cis/trans-(1-hydroxynaphthalen-1-yl)-peroxy radical (add1-4OOadd-cis/trans, 66.0 %/17.5 %), 2-cis/trans-(1-hydroxynaphthalen-1-yl)-peroxy radical (add1-2OOadd-cis/trans, 10.3 %/6.3 %). Regarding the debated predominance of 1,4-NQ (corresponding to the parent RO2, i.e., add1-4OOadd-cis/trans) and 1,2-NQ (corresponding to the parent RO2, i.e., add1-2OOadd-cis/trans) in the atmosphere, our findings substantiate the dominance of 1,4-NQ. This study also indicates potential weakening of 1,4-NQ's dominance due to competition from decomposition reactions of add1-4OOadd-cis/trans and add1-2OOadd-cis/trans. Precise reaction kinetics data are essential for characterizing SOA transformation derived from naphthalene and assessing their climatic impacts within modeling frameworks.


Assuntos
Naftoquinonas , Hidrocarbonetos Policíclicos Aromáticos , Naftalenos/química , Física , Cinética , Oxirredução
14.
Biosystems ; 236: 105134, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38301737

RESUMO

The nonequilibrium coupled processes of oxidation and ATP synthesis in the biological process of oxidative phosphorylation (OXPHOS) are fundamental to all life on our planet. These steady-state energy transduction processes ‒ coupled by proton and anion/counter-cation concentration gradients in the OXPHOS pathway ‒ generate ∼95 % of the ATP requirement of aerobic systems for cellular function. The rapid energy cycling and homeostasis of metabolites involved in this coupling are shown to be responsible for maintenance and regulation of stable nonequilibrium states, the latter first postulated in pioneering biothermodynamics work by Ervin Bauer between 1920 and 1935. How exactly does this occur? This is shown to be answered by molecular considerations arising from Nath's torsional mechanism of ATP synthesis and two-ion theory of energy coupling developed in 25 years of research work on the subject. A fresh analysis of the biological thermodynamics of coupling that goes beyond the previous work of Stucki and others and shows how the system functions at the molecular level has been carried out. Thermodynamic parameters, such as the overall degree of coupling, q of the coupled system are evaluated for the state 4 to state 3 transition in animal mitochondria with succinate as substrate. The actual or operative P to O ratio, the efficiency of the coupled reactions, η, and the Gibbs energy dissipation, Φ have been calculated and shown to be in good agreement with experimental data. Novel mechanistic insights arising from the above have been discussed. A fourth law/principle of thermodynamics is formulated for a sub-class of physical and biological systems. The critical importance of constraints and time-varying boundary conditions for function and regulation is discussed in detail. Dynamic internal structural changes essential for torsional energy storage within the γ-subunit in a single molecule of the FOF1-ATP synthase and its transduction have been highlighted. These results provide a molecular-level instantiation of Ervin Bauer's pioneering concepts in biological thermodynamics.


Assuntos
Trifosfato de Adenosina , Fosforilação Oxidativa , Animais , Trifosfato de Adenosina/metabolismo , Termodinâmica , Prótons , Física
16.
Echocardiography ; 41(1): e15753, 2024 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-38284665

RESUMO

Speckle tracking echocardiography (STE) is a reliable imaging technique of recognized clinical value in several settings. This method uses the motion of ultrasound backscatter speckles within echocardiographic images to derive myocardial velocities and deformation parameters, providing crucial insights on several cardiac pathological and physiological processes. Its feasibility, reproducibility, and accuracy have been widely demonstrated, being myocardial strain of the various chambers inserted in diagnostic algorithms and guidelines for various pathologies. The most important parameters are Global longitudinal strain (GLS), Left atrium (LA) reservoir strain, and Global Work Index (GWI): based on large studies the average of the lower limit of normality are -16%, 23%, and 1442 mmHg%, respectively. For GWI, it should be pointed out that myocardial work relies primarily on non-invasive measurements of blood pressure and segmental strain, both of which exhibit high variability, and thus, this variability constitutes a significant limitation of this parameter. In this review, we describe the principal aspects of the theory behind the use of myocardial strain, from cardiac mechanics to image acquisition techniques, outlining its limitation, and its principal clinical applications: in particular, GLS have a role in determine subclinical myocardial dysfunction (in cardiomyopathies, cardiotoxicity, target organ damage in ambulatory patients with arterial hypertension) and LA strain in determine the risk of AF, specifically in ambulatory patients with arterial hypertension.


Assuntos
Cardiomiopatias , Hipertensão , Disfunção Ventricular Esquerda , Humanos , Ventrículos do Coração/diagnóstico por imagem , Reprodutibilidade dos Testes , Ecocardiografia/métodos , Física , Função Ventricular Esquerda/fisiologia , Disfunção Ventricular Esquerda/diagnóstico por imagem
17.
Biosystems ; 236: 105115, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38163548

RESUMO

Life is a natural phenomenon ineluctably subject to the laws and principles of physics. In this framework, thermodynamics has a crucial role, since living beings are structured on a molecular and cellular basis that can only be maintained with extensive energy consumption. This imposes that living beings are necessarily open systems. But the survival of each type of organism depends on the relative stability of certain essential variables, even in the presence of the disturbances to which they are subjected. The stability of these variables is relative in the sense that they have a narrow range of variation. This stability of the essential variables is a consequence of refined control mechanisms developed in the course of evolution, that lead to the condition called homeostasis. This homeostasis requires that control mechanisms process the various types of information related to the internal structure of the organism and its environment. Consequently, a biological system, through information processing aimed at guiding the mechanisms that maintain its homeostasis, manages the conditions imposed by the principles of thermodynamics, obtaining the most efficient use of energy possible and keeping entropic degradation controlled. In this article, we discuss the close links between thermodynamics, homeostasis and the information processing necessary to maintain homeostasis.


Assuntos
Física , Termodinâmica , Entropia , Fenômenos Físicos , Homeostase
18.
Mar Pollut Bull ; 199: 116025, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38232650

RESUMO

The brown macroalgae Bifurcaria bifurcata was valued and used to develop a carbonaceous material activated by H2SO4 (AC-BB@H2SO4), with the goal of assessing its adsorption ability against Bisphenol A (BPA). During the adsorption experiments, the effects of the adsorbent dose, solution pH, and contact time were examined, and the results were m = 0.4 g/L, pH = 8.3, and t = 120 min, with an elimination yield of 91.6 %. With comparatively high R2 values, the pseudo-second-order kinetic model perfectly fitted the experimental data. Langmuir's model was found to be the best appropriate for describing the adsorption equilibrium of BPA on AC-BB@H2SO4. The thermodynamic findings show that BPA adsorption on AC-BB@H2SO4 was spontaneous, favorable, and endothermic in nature. Even after six cycles of reuse, regeneration testing demonstrated that our adsorbent could eliminate BPA by >50 %. The BPA adsorption mechanism's statistical physics control parameters were determined and analyzed. BPA's adsorption energies were <40 kJ/mol, indicating that the interactions between BPA and AC-BB@H2SO4 were governed by physical forces (i.e., hydrogen bonding and van der Waals and electrostatic interactions). All of these intriguing findings indicate that our carbonaceous material might have direct ramifications in the field of wastewater treatment, notably for the clearance of BPA, which is difficult to biodegrade.


Assuntos
Compostos Benzidrílicos , Alga Marinha , Poluentes Químicos da Água , Fenóis/análise , Termodinâmica , Física , Adsorção , Cinética , Concentração de Íons de Hidrogênio , Poluentes Químicos da Água/análise
19.
Clin Imaging ; 107: 110095, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38280338

RESUMO

The Torricelli-Bernoulli sign is a rare radiologic sign seen on computed tomography (CT) or magnetic resonance imaging (MRI), which helps direct the diagnosis of a gastrointestinal tumor. It indicates the presence of non-dependent air trapped within a necrotic ulcer located in a gastrointestinal tumor; sometimes, a vertical stream of bubbles emanating from the opening of the ulcer is present. The term Torricelli-Bernoulli sign first appeared in the literature in 1999, referring to the homonymous physical theorems.


Assuntos
Neoplasias Gastrointestinais , Úlcera , Humanos , Tomografia Computadorizada por Raios X/métodos , Imageamento por Ressonância Magnética , Física
20.
Chemosphere ; 351: 141220, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38224749

RESUMO

Hydrogen (H2) generation by electrochemical water splitting is a key technique for sustainable energy applications. Two-dimensional (2D) transition-metal dichalcogenide (MoS2) and silver phosphate (Ag3PO4) possess excellent electrochemical hydrogen evolution reaction (HER) properties when they are combined together as a composite rather than individuals. Reports examining the HER activity by using Ag3PO4, especially, in combination with the 2D layered MoS2 are limited in literature. The weight fraction of MoS2 in Ag3PO4 is optimized for 1, 3, and 5 wt%. The Ag3PO4/1 wt % MoS2 combination exhibits enhanced HER activity with least overpotential of 235 mV among the other samples in the acidic medium. The synergistic effect of optimal nano-scale 2D layered MoS2 structure and Ag3PO4 is essential for creating higher electrochemical active surface area of 217 mF/cm2, and hence this leads to faster reaction kinetics in the HER. This work suggests the advantages of Ag3PO4/1 wt % MoS2 heterogeneous composite catalyst for electrochemical analysis and HER indicating lower resistivity and low Tafel slope value (179 mV/dec) among the prepared catalysts making it a promising candidate for its use in practical energy applications.


Assuntos
Molibdênio , Nanoestruturas , Humanos , Hidrogênio , Cinética , Física
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