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1.
Respiration ; 103(5): 257-267, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38499001

RESUMO

INTRODUCTION: Data on factors related to mortality in patients with bronchiectasis exacerbation are insufficient. Computed tomography (CT) can measure the pectoralis muscle area (PMA) and is a useful tool to diagnose sarcopenia. This study aimed to evaluate whether PMA can predict mortality in patients with bronchiectasis exacerbation. METHODS: Patients hospitalized due to bronchiectasis exacerbation at a single center were retrospectively divided into survivors and non-survivors based on 1-year mortality. Thereafter, a comparison of the clinical and radiologic characteristics was conducted between the two groups. RESULTS: A total of 66 (14%) patients died at 1 year. In the multivariate analysis, age, BMI <18.4 kg/m2, sex-specific PMA quartile, ≥3 exacerbations in the previous year, serum albumin <3.5 g/dL, cystic bronchiectasis, tuberculosis-destroyed lung, and diabetes mellitus were independent predictors for the 1-year mortality in patients hospitalized with bronchiectasis exacerbation. A lower PMA was associated with a lower overall survival rate in the survival analysis according to sex-specific quartiles of PMA. PMA had the highest area under the curve during assessment of prognostic performance in predicting the 1-year mortality. The lowest sex-specific PMA quartile group exhibited higher disease severity than the highest quartile group. CONCLUSIONS: CT-derived PMA was an independent predictor of 1-year mortality in patients hospitalized with bronchiectasis exacerbation. Patients with lower PMA exhibited higher disease severity. These findings suggest that PMA might be a useful marker for providing additional information regarding prognosis of patients with bronchiectasis exacerbation.


Assuntos
Bronquiectasia , Progressão da Doença , Músculos Peitorais , Tomografia Computadorizada por Raios X , Humanos , Masculino , Feminino , Bronquiectasia/mortalidade , Bronquiectasia/diagnóstico por imagem , Idoso , Músculos Peitorais/diagnóstico por imagem , Estudos Retrospectivos , Pessoa de Meia-Idade , Hospitalização , Sarcopenia/diagnóstico por imagem , Sarcopenia/mortalidade , Sarcopenia/diagnóstico , Prognóstico
2.
Medicina (Kaunas) ; 60(1)2024 Jan 05.
Artigo em Inglês | MEDLINE | ID: mdl-38256366

RESUMO

Background and Objectives: This study aimed to analyze patients with rhabdomyolysis who presented to emergency departments and identify their distribution of related disease and prognostic factors. Materials and Methods: A retrospective cohort study was conducted on patients with rhabdomyolysis who presented to emergency departments over a 10-year period. Patient data, including patients' demographic variables (sex and age), mode of arrival, final diagnosis, statin use, rhabdomyolysis trigger factors, and levels of serum creatine phosphokinase (CPK), myoglobin, creatinine, sodium, potassium, phosphate, calcium, and lactate, were analyzed. Univariate and multivariate logistic regression analyses were conducted to identify the predictive factors of acute kidney injury (AKI). Results: Among the patients, 268 (65.6%) were found to have trigger factors without underlying diseases. Furthermore, 115 (28.2%) patients developed AKI. This comprehensive study sheds light on the diverse factors influencing the occurrence of AKI in rhabdomyolysis and provides insights into AKI predictive markers. Furthermore, we analyzed the cases by dividing them into six groups: occurrence of AKI, occurrence of infection, and simple or complex rhabdomyolysis. CPK time course was found to be important in clinical prognosis, such as AKI occurrence, dialysis or not, and mortality. Conclusions: Age, statin use, elevated creatinine and lactate levels, and initial serum CPK level emerged as significant predictors of AKI. CPK time course was also found to be an important factor in predicting the clinical outcomes of patients with rhabdomyolysis.


Assuntos
Injúria Renal Aguda , Inibidores de Hidroximetilglutaril-CoA Redutases , Humanos , Creatinina , Inibidores de Hidroximetilglutaril-CoA Redutases/uso terapêutico , Diálise Renal , Estudos Retrospectivos , Injúria Renal Aguda/epidemiologia , Injúria Renal Aguda/etiologia , Serviço Hospitalar de Emergência , Prognóstico , Ácido Láctico
3.
J Chem Phys ; 159(14)2023 Oct 14.
Artigo em Inglês | MEDLINE | ID: mdl-37823463

RESUMO

Dissociative adsorption onto a surface introduces dynamic correlations between neighboring sites not found in non-dissociative absorption. We study surface coverage dynamics where reversible dissociative adsorption of dimers occurs on a finite linear lattice. We derive analytic expressions for the equilibrium surface coverage as a function of the number of reactive sites, N, and the ratio of the adsorption and desorption rates. Using these results, we characterize the finite size effect on the equilibrium surface coverage. For comparable N's, the finite size effect is significantly larger when N is even than when N is odd. Moreover, as N increases, the size effect decays more slowly in the even case than in the odd case. The finite-size effect becomes significant when adsorption and desorption rates are considerably different. These finite-size effects are related to the number of accessible configurations in a finite system where the odd-even dependence arises from the limited number of accessible configurations in the even case. We confirm our analytical results with kinetic Monte Carlo simulations. We also analyze the surface-diffusion case where adsorbed atoms can hop into neighboring sites. As expected, the odd-even dependence disappears because more configurations are accessible in the even case due to surface diffusion.

4.
Environ Sci Technol ; 56(5): 3045-3055, 2022 03 01.
Artigo em Inglês | MEDLINE | ID: mdl-35133146

RESUMO

As the bioaccumulation of microplastics (MPs) is considered as a potential health risk, many efforts have been made to understand the cellular dynamics and cytotoxicity of MPs. Here, we demonstrate that label-free multicolor coherent anti-Stokes Raman scattering (CARS) microscopy enables separate vibrational imaging of internalized MPs and lipid droplets (LDs) with indistinguishable shapes and sizes in live cells. By simultaneously obtaining polystyrene (PS)- and lipid-specific CARS images at two very different frequencies, 1000 and 2850 cm-1, respectively, we successfully identify the local distribution of ingested PS beads and native LDs in Caenorhabditis elegans. We further show that the movements of PS beads and LDs in live cells can be separately tracked in real time, which allows us to characterize their individual intracellular dynamics. We thus anticipate that our multicolor CARS imaging method could be of great use to investigate the cellular transport and cytotoxicity of MPs without additional efforts for pre-labeling to MPs.


Assuntos
Microplásticos , Microscopia , Animais , Caenorhabditis elegans , Lipídeos , Microscopia/métodos , Organelas , Plásticos , Poliestirenos , Análise Espectral Raman/métodos
5.
J Infect Chemother ; 28(1): 47-53, 2022 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-34627705

RESUMO

INTRODUCTION: Patients with aspiration pneumonia (AP) exhibit higher mortality than those with non-AP. However, data regarding predictors of short-term prognosis in patients with community-acquired AP are limited. METHODS: Patients hospitalized with community-acquired pneumonia (CAP) were retrospectively classified into aspiration pneumonia (AP) and non-AP groups. The AP patients were further divided into nonsurvivors and survivors by 30-day mortality, and various clinical variables were compared between the groups. RESULTS: Of 1249 CAP patients, 254 (20.3%) were classified into the AP group, of whom 76 patients (29.9%) died within 30 days. CURB-65, pneumonia severity index (PSI), and Infectious Diseases Society of America/American Thoracic Society criteria for severe CAP (SCAP) showed only modest prognostic performance for the prediction of 30-day mortality (c-statistics, 0.635, 0.647, and 0.681, respectively). Along with the PSI and SCAP, Eastern Cooperative Oncology Group performance status (ECOG-PS) and blood biomarkers, including, N-terminal of prohormone brain natriuretic peptide (NT-proBNP) and albumin, were independent predictors of 30-day mortality. In models based on clinical prediction rules, including CURB-65, PSI, and SCAP, the addition of ECOG-PS further improved their c-statistics compared to the clinical prediction rules alone. In the four combinations based on SCAP, ECOG-PS, and two blood biomarkers (NT-proBNP and albumin), the c-statistics further increased to reach approximately 0.8. CONCLUSIONS: CURB-65, PSI, and SCAP exhibited only modest discriminatory power in predicting the 30-day mortality of patients with community-acquired AP. The addition of performance status and blood biomarkers, including NT-proBNP and albumin, further increased prognostic performance, showing good predictive accuracy in the SCAP-based model.


Assuntos
Infecções Comunitárias Adquiridas , Pneumonia Aspirativa , Pneumonia , Humanos , Prognóstico , Estudos Retrospectivos , Índice de Gravidade de Doença
6.
Medicina (Kaunas) ; 58(11)2022 Nov 03.
Artigo em Inglês | MEDLINE | ID: mdl-36363542

RESUMO

The superior mesenteric artery (SMA) is more commonly occluded than other abdominal arteries due to anatomical factors. Though rare, SMA occlusion is life-threatening. We present the case of a 50-year-old male patient who presented with fever and abdominal pain and was subsequently diagnosed with SMA embolism, SMA mycotic aneurysm, and infective endocarditis. Many patients visit the emergency room complaining of abdominal pain. Although SMA occlusion diagnosis is rare in these cases, detailed examination and close monitoring of patients are warranted considering the high mortality rate of this disease.


Assuntos
Aneurisma Infectado , Endocardite Bacteriana , Endocardite , Masculino , Humanos , Pessoa de Meia-Idade , Aneurisma Infectado/complicações , Aneurisma Infectado/diagnóstico , Artéria Mesentérica Superior , Endocardite Bacteriana/complicações , Endocardite/complicações , Hemorragias Intracranianas/complicações , Dor Abdominal
7.
Medicina (Kaunas) ; 59(1)2022 Dec 31.
Artigo em Inglês | MEDLINE | ID: mdl-36676714

RESUMO

Background and Objectives: The ongoing coronavirus disease 2019 (COVID-19) pandemic represents a global public health crisis that has had a serious impact on emergency department (ED) utilization trends. The aim of this study was to investigate the collateral effects of the COVID-19 pandemic on ED utilization trends by patients with mild and severe conditions as well as on 7-day fatality rates. Materials and Methods: We analyzed entries in the Korean National Health Insurance claims database between 1 January 2018 and 31 December 2020. Six target patient groups were identified using the main diagnosis codes in the 10th revision of the International Classification of Diseases. Numbers of patients visiting the ED, their age, regional differences, 7-day fatality rate, and rate of emergency procedures were compared between 2018 and 2019 as the control period and 2020, when the COVID-19 pandemic was in full force. Results: During the 2020 COVID-19 pandemic, the number of patients who visited the ED with low-acuity diseases and severe acute respiratory infection diseases sharply decreased to −46.22% and −56.05%, respectively. However, the 7-day fatality rate after ED visits for low-acuity diseases and severe acute respiratory infection diseases increased to 0.04% (p < 0.01), and 1.65% (p < 0.01), respectively, in 2020 compared to that in the control period. Conclusions: During the 2020 COVID-19 pandemic, ED utilization impacted and 7-day fatality rate after ED visit increased. Health authorities and health care providers must strive to ensure prompt delivery of optimal care in EDs for patients with severe or serious symptoms and time-dependent diseases, even during the ongoing COVID-19 or potential future pandemics.


Assuntos
COVID-19 , Humanos , COVID-19/epidemiologia , Pandemias , Serviço Hospitalar de Emergência , Doença Aguda , República da Coreia/epidemiologia , Estudos Retrospectivos
8.
Dig Dis ; 39(5): 451-461, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-33429397

RESUMO

BACKGROUND/AIM: Antimicrobial resistance significantly affects the cure rate of Helicobacter pylori (H. pylori) eradication. We evaluated the risk factor of failure in ultimate H. pylori eradication and assessed the efficacy of current regimens to overcome antibiotic resistance. METHODS: Patients with H. pylori infection were prospectively enrolled in a single center. They were classified into 3 groups according to the previous history of H. pylori eradication, and antibiotic susceptibility was evaluated by culture and minimum inhibitory concentrations (MICs). RESULTS: Ninety-seven patients were successfully cultured for H. pylori and 81 (83.5%), 7 (7.2%), and 9 (9.3%) were classified into primary resistance, 1st eradication failure, and 2nd or more eradication failure groups; the resistance to clarithromycin (CLA), metronidazole (MET), and levofloxacin increased in the 1st eradication failure (85.7, 57.1, and 42.9%) and 2nd or more eradication failure (88.9, 88.9, and 55.6%) groups. The prevalence of MDR was 21.0% (17/81), 57.1% (4/7), and 88.9% (8/9) in the primary, 1st eradication failure, and 2nd or more eradication failure groups, respectively. In multivariate analysis, dual CLA/MET resistance (CLA/MET-R) (OR = 31.432, 95% CI: 3.094-319.266, p = 0.004) was an independent risk factor for ultimate H. pylori eradication failure. In patients with dual CLA/MET-R, the eradication ratio of concomitant therapy was 57.1% (4/7), whereas that of bismuth-containing quadruple therapy was 27.3% (3/11) (p = 0.350). CONCLUSIONS: Dual CLA/MET-R was the main cause of failure in ultimate H. pylori eradication, and 7-day bismuth quadruple or concomitant regimen would not be suitable for H. pylori eradication in the dual CLA/MET-R group.


Assuntos
Farmacorresistência Bacteriana , Infecções por Helicobacter , Helicobacter pylori , Antibacterianos/uso terapêutico , Bismuto/uso terapêutico , Claritromicina/uso terapêutico , Quimioterapia Combinada , Infecções por Helicobacter/tratamento farmacológico , Infecções por Helicobacter/epidemiologia , Helicobacter pylori/efeitos dos fármacos , Humanos , Metronidazol/uso terapêutico , Inibidores da Bomba de Prótons/uso terapêutico
9.
Medicina (Kaunas) ; 57(11)2021 Nov 19.
Artigo em Inglês | MEDLINE | ID: mdl-34833491

RESUMO

Background and Objectives: Due to the unexpected spread of coronavirus disease 2019 (COVID-19), there was a serious crisis of emergency medical system collapse. Healthcare workers working in the emergency department were faced with psychosocial stress and workload changes. Materials and Methods: This was a cross-sectional survey of healthcare workers in the emergency department in Daegu and Gyeongbuk, Korea, from November 16 to 25, 2020. In the survey, we assessed the general characteristics of the respondents; changes in the working conditions before and after the COVID-19 pandemic; and resulting post-traumatic stress disorder, depression and anxiety statuses using 49 questions. Results: A total of 529 responses were collected, and 520 responses were included for the final analyses. Changes in working conditions and other factors due to COVID-19 varied by emergency department level, region and disease group. Working hours, intensity, role changes, depression and anxiety scores were higher in the higher level emergency department. Isolation ward insufficiency and the risk of infection felt by healthcare workers tended to increase in the lower level emergency department. Treatment and transfer delay were higher in the fever and respiratory disease groups (M = 3.58, SD = 1.18; M = 4.08, SD = 0.95), respectively. In all the disease groups, both treatment and transfer were delayed more in Gyeongbuk than in Daegu. Conclusions: Different goals should be pursued by the levels and region of the emergency department to overcome the effects of the COVID-19 pandemic and promote optimal care.


Assuntos
COVID-19 , Serviços Médicos de Emergência , Ansiedade , Estudos Transversais , Depressão/epidemiologia , Surtos de Doenças , Serviço Hospitalar de Emergência , Pessoal de Saúde , Humanos , Pandemias , SARS-CoV-2 , Estresse Psicológico/epidemiologia , Carga de Trabalho
10.
J Korean Med Sci ; 35(19): e189, 2020 May 18.
Artigo em Inglês | MEDLINE | ID: mdl-32419401

RESUMO

BACKGROUND: When an emergency-care patient is diagnosed with an emerging infectious disease, hospitals in Korea may temporarily close their emergency departments (EDs) to prevent nosocomial transmission. Since February 2020, multiple, consecutive ED closures have occurred due to the coronavirus disease 2019 (COVID-19) crisis in Daegu. However, sudden ED closures are in contravention of laws for the provision of emergency medical care that enable the public to avail prompt, appropriate, and 24-hour emergency medical care. Therefore, this study ascertained the vulnerability of the ED at tertiary hospitals in Daegu with regard to the current standards. A revised triage and surveillance protocol has been proposed to tackle the current crisis. METHODS: This study was retrospectively conducted at 6 level 1 or 2 EDs in a metropolitan city where ED closure due to COVID-19 occurred from February 18 to March 26, 2020. The present status of ED closure and patient characteristics and findings from chest radiography and laboratory investigations were assessed. Based on the experience from repeated ED closures and the modified systems that are currently used in EDs, revised triage and surveillance protocols have been developed and proposed. RESULTS: During the study period, 6 level 1 or 2 emergency rooms included in the study were shut down 27 times for 769 hours. Thirty-one confirmed COVID-19 cases, of whom 7 died, were associated with the incidence of ED closure. Typical patient presentation with respiratory symptoms of COVID-19 was seen in less than 50% of patients, whereas abnormal findings on chest imaging investigations were detected in 93.5% of the study population. The chest radiography facility, resuscitation rooms, and triage area were moved to locations outside the ED, and a new surveillance protocol was applied to determine the factors warranting quarantine, including symptoms, chest radiographic findings, and exposure to a source of infection. The incidence of ED closures decreased after the implementation of the revised triage and surveillance protocols. CONCLUSION: Triage screening by emergency physicians and surveillance protocols with an externally located chest imaging facility were effective in the early isolation of COVID-19 patients. In future outbreaks of emerging infectious diseases, efforts should be focused toward the provision of continued ED treatment with the implementation of revised triage and surveillance protocols.


Assuntos
Infecções por Coronavirus/epidemiologia , Serviço Hospitalar de Emergência , Fechamento de Instituições de Saúde , Pneumonia Viral/epidemiologia , Adulto , Betacoronavirus , COVID-19 , Doenças Transmissíveis Emergentes/epidemiologia , Infecções por Coronavirus/diagnóstico , Infecções por Coronavirus/terapia , Surtos de Doenças/prevenção & controle , Serviços Médicos de Emergência , Feminino , Humanos , Masculino , Pessoa de Meia-Idade , Pandemias , Pneumonia Viral/diagnóstico , Pneumonia Viral/terapia , República da Coreia/epidemiologia , Estudos Retrospectivos , SARS-CoV-2 , Centros de Atenção Terciária , Triagem
11.
J Vasc Interv Radiol ; 30(7): 1082-1088, 2019 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-30824308

RESUMO

PURPOSE: To assess the efficacy and safety of the AMPLATZER Vascular Plug type IV for pulmonary arteriovenous malformation (PAVM) treatment. MATERIALS AND METHODS: Between June 2013 and January 2018, 13 patients with 26 PAVMs were treated with the type IV AVP. Patients without follow-up computed tomography (CT) were excluded. Technical success was defined as flow occlusion on angiography. Plug-to-sac distance was measured on angiographic images. Feeding artery and venous sac diameter changes were measured on preprocedural and follow-up CT. Successful embolization was defined as > 70% sac size regression. Procedure time, device migration, and complications were evaluated. RESULTS: Nine female patients (mean age, 49 y; range, 40-71 y) with 19 PAVMs were enrolled. Four patients with 7 PAVMs were lost to follow-up. Nineteen PAVMs were treated in 11 sessions, and the mean procedure time was 29 min. The technical success rate was 100%. Mean feeding artery diameter was 3.1 mm ± 0.7 (range, 2.1-4.9 mm). Mean plug-to-sac distance was 5.4 mm ± 4.9 (range, 0-13.3 mm). The mean CT follow-up period was 14 months ± 7 (range, 6-30 mo). Sixteen of 19 PAVMs (84%) were successfully embolized. Minor complications (tachycardia and chest discomfort) arose in 2 of 11 sessions. No device migrations or major complications occurred. CONCLUSIONS: The type IV AVP showed an 84% treatment success rate based on 70% sac size regression criteria in small PAVMs. There were no device migrations or major complications.


Assuntos
Malformações Arteriovenosas/terapia , Embolização Terapêutica/instrumentação , Artéria Pulmonar/anormalidades , Veias Pulmonares/anormalidades , Adulto , Idoso , Malformações Arteriovenosas/diagnóstico por imagem , Malformações Arteriovenosas/fisiopatologia , Embolização Terapêutica/efeitos adversos , Desenho de Equipamento , Feminino , Humanos , Masculino , Pessoa de Meia-Idade , Artéria Pulmonar/diagnóstico por imagem , Artéria Pulmonar/fisiopatologia , Circulação Pulmonar , Veias Pulmonares/diagnóstico por imagem , Veias Pulmonares/fisiopatologia , Estudos Retrospectivos , Fatores de Tempo , Resultado do Tratamento
12.
J Chem Phys ; 151(10): 104101, 2019 Sep 14.
Artigo em Inglês | MEDLINE | ID: mdl-31521071

RESUMO

We study the intrinsic nature of the finite system-size effect in estimating shear viscosity of dilute and dense fluids within the framework of the Green-Kubo approach. From extensive molecular dynamics simulations, we observe that the size effect on shear viscosity is characterized by an oscillatory behavior with respect to system size L at high density and by a scaling behavior with an L-1 correction term at low density. Analysis of the potential contribution in the shear-stress autocorrelation function reveals that the former is configurational and is attributed to the inaccurate description of the long-range spatial correlations in finite systems. Observation of the long-time inverse-power decay in the kinetic contribution confirms its hydrodynamic nature. The L-1 correction term of shear viscosity is explained by the sensitive change in the long-time tail obtained from a finite system.

13.
Respiration ; 97(6): 508-517, 2019.
Artigo em Inglês | MEDLINE | ID: mdl-30625485

RESUMO

BACKGROUND: Data regarding community-acquired pneumonia (CAP) identified on chest computed tomography (CT) but not on chest radiography (CR) are limited. OBJECTIVES: The present study aimed to investigate the clinical and radiological features of these patients. METHODS: We retrospectively compared the clinical characteristics, etiological agents, treatment outcomes, and CT findings between CAP patients with negative CR and positive CT findings (negative CR group) and those with positive CR as well as CT findings (control group). RESULTS: Of 1,925 patients, 94 patients (4.9%) were included in the negative CR group. Negative CR findings could be attributed to the location of the lesions (e.g., those located in the dependent lung) and CT pattern with a low attenuation, such as ground-glass opacity (GGO). The negative CR group was characterized by a higher frequency of aspiration pneumonia, lower incidences of complicated parapneumonic effusion or empyema and pleural drainage, and lower blood levels of inflammatory markers than the control group. On CT, the negative CR group exhibited higher rates of GGO- and bronchiolitis-predominant patterns and a lower rate of consolidation pattern. Despite shorter length of hospital stay in the negative CR group, 30-day and in-hospital mortalities were similar between the two groups. CONCLUSIONS: CAP patients with negative CR findings are characterized by lower blood levels of inflammatory markers, a higher incidence of aspiration pneumonia, and a lower incidence of complicated para-pneumonic effusion or empyema than those with positive CR findings. Chest CT scan should be considered in suspected CAP patients with a negative CR, especially in bedridden patients.


Assuntos
Infecções Comunitárias Adquiridas/diagnóstico por imagem , Infecções Comunitárias Adquiridas/microbiologia , Pneumonia/diagnóstico por imagem , Pneumonia/microbiologia , Idoso , Antibacterianos/uso terapêutico , Infecções Comunitárias Adquiridas/terapia , Reações Falso-Negativas , Feminino , Hospitalização , Humanos , Masculino , Pessoa de Meia-Idade , Pneumonia/terapia , Radiografia Torácica , Estudos Retrospectivos , Tomografia Computadorizada por Raios X , Resultado do Tratamento
15.
J Chem Phys ; 148(3): 034103, 2018 Jan 21.
Artigo em Inglês | MEDLINE | ID: mdl-29352800

RESUMO

We develop a Split Reactive Brownian Dynamics (SRBD) algorithm for particle simulations of reaction-diffusion systems based on the Doi or volume reactivity model, in which pairs of particles react with a specified Poisson rate if they are closer than a chosen reactive distance. In our Doi model, we ensure that the microscopic reaction rules for various association and dissociation reactions are consistent with detailed balance (time reversibility) at thermodynamic equilibrium. The SRBD algorithm uses Strang splitting in time to separate reaction and diffusion and solves both the diffusion-only and reaction-only subproblems exactly, even at high packing densities. To efficiently process reactions without uncontrolled approximations, SRBD employs an event-driven algorithm that processes reactions in a time-ordered sequence over the duration of the time step. A grid of cells with size larger than all of the reactive distances is used to schedule and process the reactions, but unlike traditional grid-based methods such as reaction-diffusion master equation algorithms, the results of SRBD are statistically independent of the size of the grid used to accelerate the processing of reactions. We use the SRBD algorithm to compute the effective macroscopic reaction rate for both reaction-limited and diffusion-limited irreversible association in three dimensions and compare to existing theoretical predictions at low and moderate densities. We also study long-time tails in the time correlation functions for reversible association at thermodynamic equilibrium and compare to recent theoretical predictions. Finally, we compare different particle and continuum methods on a model exhibiting a Turing-like instability and pattern formation. Our studies reinforce the common finding that microscopic mechanisms and correlations matter for diffusion-limited systems, making continuum and even mesoscopic modeling of such systems difficult or impossible. We also find that for models in which particles diffuse off lattice, such as the Doi model, reactions lead to a spurious enhancement of the effective diffusion coefficients.

16.
J Chem Phys ; 149(8): 084113, 2018 Aug 28.
Artigo em Inglês | MEDLINE | ID: mdl-30193508

RESUMO

Fluctuating hydrodynamics (FHD) provides a framework for modeling microscopic fluctuations in a manner consistent with statistical mechanics and nonequilibrium thermodynamics. This paper presents an FHD formulation for isothermal reactive incompressible liquid mixtures with stochastic chemistry. Fluctuating multispecies mass diffusion is formulated using a Maxwell-Stefan description without assuming a dilute solution, and momentum dynamics is described by a stochastic Navier-Stokes equation for the fluid velocity. We consider a thermodynamically consistent generalization for the law of mass action for non-dilute mixtures and use it in the chemical master equation (CME) to model reactions as a Poisson process. The FHD approach provides remarkable computational efficiency over traditional reaction-diffusion master equation methods when the number of reactive molecules is large, while also retaining accuracy even when there are as few as ten reactive molecules per hydrodynamic cell. We present a numerical algorithm to solve the coupled FHD and CME equations and validate it on both equilibrium and nonequilibrium problems. We simulate a diffusively driven gravitational instability in the presence of an acid-base neutralization reaction, starting from a perfectly flat interface. We demonstrate that the coupling between velocity and concentration fluctuations dominates the initial growth of the instability.

17.
J Chem Phys ; 148(2): 024506, 2018 Jan 14.
Artigo em Inglês | MEDLINE | ID: mdl-29331127

RESUMO

In the present study, quantitative feasibility tests of the hydrodynamic description of a two-dimensional fluid at the molecular level are performed, both with respect to length and time scales. Using high-resolution fluid velocity data obtained from extensive molecular dynamics simulations, we computed the transverse and longitudinal components of the velocity field by the Helmholtz decomposition and compared them with those obtained from the linearized Navier-Stokes (LNS) equations with time-dependent transport coefficients. By investigating the vortex dynamics and the sound wave propagation in terms of these field components, we confirm the validity of the LNS description for times comparable to or larger than several mean collision times. The LNS description still reproduces the transverse velocity field accurately at smaller times, but it fails to predict characteristic patterns of molecular origin visible in the longitudinal velocity field. Based on these observations, we validate the main assumptions of the mode-coupling approach. The assumption that the velocity autocorrelation function can be expressed in terms of the fluid velocity field and the tagged particle distribution is found to be remarkably accurate even for times comparable to or smaller than the mean collision time. This suggests that the hydrodynamic-mode description remains valid down to the molecular scale.

18.
J Chem Phys ; 149(4): 044510, 2018 Jul 28.
Artigo em Inglês | MEDLINE | ID: mdl-30068169

RESUMO

We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations, and compare them with the corresponding uncertainties in evaluating the self-diffusion coefficient. Uncertainty quantification formulas for the statistical errors in the shear-stress autocorrelation function and shear viscosity are obtained under the assumption that shear stress follows a Gaussian process. Analyses of simulation results for simple and complex fluids reveal that the Gaussianity is more pronounced in the shear-stress process (related to shear viscosity estimation) compared with the velocity process of an individual molecule (related to self-diffusion coefficient). At relatively high densities corresponding to a liquid state, we observe that the shear viscosity exhibits complex size-dependent behavior unless the system is larger than a certain length scale, and beyond which, reliable shear viscosity values are obtained without any noticeable scaling behavior with respect to the system size. We verify that this size-dependent behavior is configurational and relate the characteristic length scale to the shear-stress correlation length.

20.
Respirology ; 22(3): 551-558, 2017 04.
Artigo em Inglês | MEDLINE | ID: mdl-27862706

RESUMO

BACKGROUND AND OBJECTIVE: Few studies have analysed a large number of patients with necrotizing pneumonia (NP) diagnosed based on computed tomography (CT) scans. The aim of the present study was to document the incidence and clinical features of NP in patients with community-acquired pneumonia (CAP). METHODS: This retrospective study was conducted on CAP patients who had been admitted to a tertiary referral centre and who had available enhanced CT scan images. Patients were allocated into NP and non-NP groups, and they were compared with respect to various clinical variables. RESULTS: Of the 830 patients included in the present study, necrotizing change was observed in 103 patients (12%). Patients with NP experienced more symptoms of pneumonia, had higher blood levels of inflammatory markers and more often required pleural drainage compared to patients with non-NP. Although the use of mechanical ventilation, vasopressor infusion, 30-day mortality, in-hospital mortality and clinical deterioration did not differ between the NP and non-NP groups, the median length of hospital stay (LOS) was significantly longer in the NP group. Multivariate analysis using Cox proportional hazards model showed that necrotizing change independently predicted LOS in patients with CAP. CONCLUSION: NP affects approximately one-tenth of hospitalized CAP patients. It may be associated with more severe clinical manifestations and may increase the need for pleural drainage. NP was found to be an independent predictor of LOS, but not of mortality in CAP patients.


Assuntos
Infecções Comunitárias Adquiridas/diagnóstico por imagem , Pulmão/patologia , Pneumonia/diagnóstico por imagem , Idoso , Infecções Comunitárias Adquiridas/complicações , Drenagem , Feminino , Mortalidade Hospitalar , Humanos , Tempo de Internação , Masculino , Pessoa de Meia-Idade , Necrose/diagnóstico por imagem , Necrose/etiologia , Pleura/cirurgia , Pneumonia/complicações , Estudos Retrospectivos , Avaliação de Sintomas , Tomografia Computadorizada por Raios X
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