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1.
Phys Rev E ; 105(2-1): 024608, 2022 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-35291112

RESUMEN

We consider binary suspension of rough, circular particles in two dimensions under athermal conditions. The suspension is subject to a time-independent external drive in response to which half of the particles are pulled along the field direction, whereas the other half is pushed in the opposite direction. Simulating the system with different magnitude of external drive in steady state, we obtain oppositely moving macroscopic lanes only for a moderate range of external drive. Below as well as above the range we obtain states with no lane. Hence we find that the no-lane state reenters along the axis of the external drive in the nonequilibrium phase diagram corresponding to the laning transition, with varying roughness of individual particles and external drive. Interparticle friction (contact dissipation) due to the roughness of the individual particle is the main player behind the reentrance of the no-lane state at high external drives.

2.
Polymers (Basel) ; 13(19)2021 Oct 07.
Artículo en Inglés | MEDLINE | ID: mdl-34641256

RESUMEN

Effect of parameters affecting solid particle erosion of crumb rubber epoxy composite is investigated. Five important process parameters-impact velocity, impingement angle, standoff distance, erodent size, and crumb rubber content-are taken into consideration. Erosion rate and erosion efficiency are included as the chief objectives. The Taguchi coupled gray relational analysis type statistical model is implemented to study interaction, parameters' effect on responses, and optimized parameters. ANOVA and regression model affirmed impingement angle and crumb rubber content play a significant role to minimize the erosion. Validity of the proposed model is justified with the standard probability plot and R2 value. A confirmation experiment conducted with A2B2C3D3E3 condition registers noticeable enhancement in GRG to the tune of 0.0893.

3.
Isotopes Environ Health Stud ; 56(3): 220-237, 2020 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-32482086

RESUMEN

The study investigates the factors that control the isotopic composition of tropical precipitation in Bangladesh. Daily and monthly rainfall samples were collected from three stations from 2013 to 2015: (1) northern and moderately high altitude: Sylhet, (2) middle part of the country (close to Tropic of Cancer): Savar, and (3) southern coastal region: Barisal. To escape from the post-evaporation effect, proper care was adopted. This is supported by the fact that the local meteoric water lines (LMWLs) derived for the daily precipitations of all stations mostly follow the global meteoric water line (GMWL). The results exhibit a clear seasonal and spatial variation in both δ 18O and δ 2H of precipitation. 18O is more depleted in samples collected during rainy (monsoon) seasons, while 18O enrichment is associated to winter and summer (pre-monsoon) seasons. During rainy season, intra-seasonal variability of δ18O rainfall is clearly seen and remarkable depletion of 18O is observed during the period of intense convective activity over the Bay of Bengal. This feature indicates that isotope variability in Bangladesh is controlled by large-scale convective activity rather than local rainfall amount.


Asunto(s)
Deuterio/análisis , Monitoreo del Ambiente/métodos , Isótopos de Oxígeno/análisis , Lluvia/química , Bangladesh , Estaciones del Año , Clima Tropical
4.
BMC Med Genet ; 20(1): 150, 2019 09 02.
Artículo en Inglés | MEDLINE | ID: mdl-31477031

RESUMEN

BACKGROUND: Genetic testing is becoming an essential tool for breast cancer (BC) diagnosis and treatment pathway, and particularly important for early detection and cancer prevention. The purpose of this study was to explore the diagnostic yield of targeted sequencing of the high priority BC genes. METHODS: We have utilized a cost-effective targeted sequencing approach of high priority actionable BC genes (BRCA1, BRCA2, ERBB2 and TP53) in a homogeneous patient cohort from Bangladesh (n = 52) by using tumor and blood samples. RESULTS: Blood derived targeted sequencing revealed 25.58% (11/43) clinically relevant mutations (both pathogenic and variants of uncertain significance (VUS)), with 13.95% (6/43) of samples carrying a pathogenic mutations. We have identified and validated five novel pathogenic germline mutations in this cohort, comprising of two frameshift deletions in BRCA2, and missense mutations in BRCA1, BRCA2 and ERBB2 gene respectively. Furthermore, we have identified three pathogenic mutations and a VUS within three tumor samples, including a sample carrying pathogenic mutations impacting both TP53 (c.322dupG; a novel frameshift insertion) and BRCA1 genes (c.116G > A). 22% of tissue samples had a clinically relevant TP53 mutation. Although the cohort is small, we have found pathogenic mutations to be enriched in BRCA2 (9.30%, 4/43) compare to BRCA1 (4.65%, 2/43). The frequency of germline VUS mutations found to be similar in both BRCA1 (4.65%; 2/43) and BRCA2 (4.65%; 2/43) compared to ERBB2 (2.32%; 1/43). CONCLUSIONS: This is the first genetic study of BC predisposition genes in this population, implies that genetic screening through targeted sequencing can detect clinically significant and actionable BC-relevant mutations.


Asunto(s)
Proteína BRCA1/genética , Proteína BRCA2/genética , Neoplasias de la Mama/genética , Predisposición Genética a la Enfermedad/genética , Mutación , Receptor ErbB-2/genética , Proteína p53 Supresora de Tumor/genética , Adulto , Anciano , Bangladesh/etnología , Secuencia de Bases , Neoplasias de la Mama/diagnóstico , Neoplasias de la Mama/epidemiología , Estudios de Cohortes , Femenino , Mutación del Sistema de Lectura , Pruebas Genéticas , Variación Genética , Mutación de Línea Germinal , Humanos , Persona de Mediana Edad , Mutación Missense , Análisis de Secuencia de ADN
5.
BMJ Case Rep ; 12(7)2019 Jul 02.
Artículo en Inglés | MEDLINE | ID: mdl-31270087

RESUMEN

A 35-year-old man, a known asthmatic and with a history of smoking presented with a history of recurrent episodes of mild haemoptysis. On examination, there was decreased intensity of breath sounds on the right infraclavicular area. The chest X-ray and CT chest showed a mass in right upper lobe with nodules in the other lobe. The VAT showed large heavily vascularised mass with surface laden with multiple nodules. The wedge resection of the mass was taken and sent for histopathology examination. The biopsy result showed picture suggestive of connective tissue disease associated follicular bronchiolitis. The patient did not have any signs or symptoms of connective tissue disease. However he was positive for Rheumatoid factor, ANA, anti-RO, anti-CCP antibodies. He was started on steroids and azathioprine. After 6 months of treatment, the size of the mass and nodules reduced by 50% and ESR was reduced to 5 from 75.


Asunto(s)
Bronquiolitis/complicaciones , Bronquiolitis/diagnóstico por imagen , Enfermedades del Tejido Conjuntivo/complicaciones , Enfermedades del Tejido Conjuntivo/diagnóstico , Tomografía Computarizada por Rayos X/métodos , Corticoesteroides/uso terapéutico , Adulto , Azatioprina/uso terapéutico , Biopsia , Bronquiolitis/tratamiento farmacológico , Enfermedades del Tejido Conjuntivo/tratamiento farmacológico , Diagnóstico Diferencial , Humanos , Factores Inmunológicos/uso terapéutico , Pulmón/diagnóstico por imagen , Pulmón/patología , Neoplasias Pulmonares , Masculino , Prednisolona/uso terapéutico , Rituximab/uso terapéutico
6.
Micromachines (Basel) ; 10(5)2019 Apr 26.
Artículo en Inglés | MEDLINE | ID: mdl-31035522

RESUMEN

In this research work, design optimization and static analysis of a 3D printed based carbon PEEK (poly ether ether ketone, reinforced with carbon) polymer composite mono leaf spring was done using finite element analysis. Comparative study of leaf springs of a Dodge SUV car has been made by using 3D printed carbon PEEK. The main objective of this work is to optimize the design and material parameters, such as fiber diameter, fiber length, percentage volume of fibers and orientation angle of fibers in 3D printed based material with a mono polymer composite leaf spring. The effects of these parameters were studied to evaluate the deflection, bending stress, spring rate, stiffness and von Mises stress under different loading conditions. Furthermore investigation has been done to reduce the weight of leaf springs and claimed the 3D printed based leaf springs have better load carrying capacity. Thus an attempt has been made in this regard and we selected the 3D printed carbon PEEK in developing product design and material selection for minimum deflection and bending stress by means of response surface optimization methodology for an efficient leaf spring suspension system. The 3D printed carbon fiber polymer composite has three different percentage volume fractions such as 30%, 50%, and 60%. The selected carbon PEEK has 0°, 45°, and 90° fiber orientations. Finite element based analysis has been performed on 3D printed carbon PEEK material to conclude the optimized design parameters and best possible combination of factors affecting the leaf spring performance.

7.
Materials (Basel) ; 11(12)2018 Dec 04.
Artículo en Inglés | MEDLINE | ID: mdl-30518115

RESUMEN

Surface cracks on the friction welded interface of dissimilar metals are one of the earliest indications of degradation of the joint, which is a critical aspect for the welding strength. By manual inspection of the friction welded joint, observations of irregularities, porosity voids, crack lengths, cracked surfaces, and depth penetrations of two dissimilar metals can be made. Manual inspection purely depends on a quality expert's experience of quantitative analysis and knowledge. In this research, an attempt has been made to effectively utilize the image segmentation technique (IST) in the estimation of the welded surface quality of a dissimilar joint by friction welding. The bonding strength between dissimilar metals in friction welding is more dependent on the coefficient of friction between the metallic surfaces. To demonstrate the capability of the image segmentation technique, experiments were conducted with various parameters, such as friction pressure, friction time, coefficient of friction, and torque speed of the rotating work piece. The effect of the coefficient of friction on friction welded surface quality by considering process parameters is estimated by using the proposed technique. Experiments were validated and the results claimed that the proposed image processing approach is efficient in fractured surface crack detection, reducing the computation cost, and providing a high-speed method with greater accuracy in the identification of welded surface defects. It was found that the friction coefficient is dependent mostly on the friction pressure and friction time. Its values range from 0.21 to 0.71, with the highest value of friction pressure at 120 MPa and 500 rpm. The present work deals with the detection of welding defects by means of segmentation based analysis of the welded interface. This method has a significant improvement in the fractured surface, crack detection, and non-welded areas' detection in terms of pixels at the desired region, and is easy when compared to conventional detection techniques by using an operator's decisions.

8.
Materials (Basel) ; 11(7)2018 Jul 13.
Artículo en Inglés | MEDLINE | ID: mdl-30011868

RESUMEN

The present research work analyzed the effect of design modification with radial grooves on disc brake performance and its thermal behavior by using additive manufacturing based 3D printed material maraging steel. Temperature distribution across the disc surface was estimated with different boundary conditions such as rotor speed, braking pressure, and braking time. Design modification and number of radial grooves were decided based on existing dimensions. Radial grooves were incorporated on disc surface through Direct Metal Laser Sintering (DMLS) process to increase surface area for maximum heat dissipation and reduce the stresses induced during braking process. The radial grooves act as a cooling channels which provides an effective means of cooling the disc surface which is under severe condition of sudden fall and rise of temperatures during running conditions. ANSYS software is used for transient structural and thermal analysis to investigate the variations in temperatures profile across the disc with induced heat flux. FE based thermo-structural analysis was done to determine thermal strains induced in disc due to sudden temperature fluctuations. The maximum temperature and Von Mises stress in disc brake without grooves on disc surface were observed which can severely affect thermal fatigue and rupture brake disc surface. It was been observed by incorporating the radial grooves that the disc brake surface is thermally stable. Experimental results are in good agreement with FE thermal analysis. DMLS provides easy fabrication of disc brake with radial grooves and enhancement of disc brake performance at higher speeds and temperatures. Therefore, DMLS provides an effective means of implementing product development technology.

9.
Eur Phys J E Soft Matter ; 41(4): 49, 2018 Apr 09.
Artículo en Inglés | MEDLINE | ID: mdl-29626264

RESUMEN

We consider the flocking of self-propelling agents in two dimensions, each of which communicates with its neighbors within a limited vision-cone. Also, the communication occurs with some time-delay. The communication among the agents are modeled by Vicsek rules. In this study we explore the combined effect of non-reciprocal interaction (induced by limited vision-cone) among the agents and the presence of delay in the interactions on the dynamical pattern formation within the flock. We find that under these two influences, without any position-based attractive interactions or confining boundaries, the agents can spontaneously condense into "drops". Though the agents are in motion within the drop, the drop as a whole is pinned in space. We find that this novel state of the flock has a well-defined order and it is stabilized by the noise present in the system.

10.
BMJ Case Rep ; 20172017 Jul 31.
Artículo en Inglés | MEDLINE | ID: mdl-28765480

RESUMEN

A 21-year-old Saudi man presented with a history of dysphagia and choking. CT scan of the chest showed clear evidence of chronic recurrent aspiration pneumonia in the left lung. It also showed a fistula connecting the left main bronchus to the oesophagus. Endoscopy showed clear opening on the oesophageal side. Bronchoscopy also confirmed the presence of a broncho-oesophageal fistula on the left bronchial side with the presence of secretions on swallowing. Bronchoalveolar lavage (BAL) was done and sent for mycobacterial tuberculosis culture. The fistula was closed with clips under endoscopic guidance, which alleviated his symptoms of dysphagia and choking. The BAL culture grew mycobacterial tubercle bacilli. The patient showed marked improvement after starting antitubercular therapy and was discharged to be followed up in the clinic.


Asunto(s)
Fístula Bronquial/diagnóstico , Fístula Esofágica/diagnóstico , Tuberculosis/diagnóstico , Antituberculosos/uso terapéutico , Fístula Bronquial/diagnóstico por imagen , Fístula Bronquial/etiología , Fístula Bronquial/cirugía , Lavado Broncoalveolar/métodos , Broncoscopía , Endoscopía , Fístula Esofágica/diagnóstico por imagen , Fístula Esofágica/etiología , Fístula Esofágica/cirugía , Humanos , Masculino , Neumonía por Aspiración/diagnóstico por imagen , Neumonía por Aspiración/etiología , Tomografía Computarizada por Rayos X , Resultado del Tratamiento , Tuberculosis/tratamiento farmacológico , Tuberculosis/microbiología , Adulto Joven
12.
Perfusion ; 32(2): 171-173, 2017 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-27625335

RESUMEN

Spontaneous left main coronary artery dissection is a rare cause of acute coronary events or sudden cardiac death, constituting less than 1% of all epicardial coronary artery dissections. It is often fatal and is mostly recognized at post-mortem examination in young victims of sudden death. More than 70% of the reported cases occurred in women, particularly during pregnancy and the peripartum period and those on oral contraceptives. The clinical presentation is highly variable and prognosis varies widely, depending predominantly on the speed of diagnosis. Treatment options include medical therapy, revascularization with coronary artery bypass grafting (CABG) or percutaneous coronary intervention (PCI) and mechanical circulatory support in cases of cardiogenic shock. We report a case of spontaneous dissection of the left main stem coronary artery, with extension into the left coronary territory, which occurred in a 41-year-old lady, complicated by profound cardiogenic shock requiring recovery with extracorporeal mechanical circulatory support after salvage myocardial revascularization.


Asunto(s)
Anomalías de los Vasos Coronarios/complicaciones , Anomalías de los Vasos Coronarios/terapia , Vasos Coronarios/patología , Oxigenación por Membrana Extracorpórea/métodos , Choque Cardiogénico/complicaciones , Choque Cardiogénico/terapia , Enfermedades Vasculares/congénito , Adulto , Puente de Arteria Coronaria/métodos , Anomalías de los Vasos Coronarios/diagnóstico , Anomalías de los Vasos Coronarios/cirugía , Vasos Coronarios/cirugía , Femenino , Humanos , Miocardio/patología , Intervención Coronaria Percutánea/métodos , Choque Cardiogénico/diagnóstico , Choque Cardiogénico/cirugía , Enfermedades Vasculares/complicaciones , Enfermedades Vasculares/diagnóstico , Enfermedades Vasculares/cirugía , Enfermedades Vasculares/terapia
13.
Artículo en Chino | WPRIM (Pacífico Occidental) | ID: wpr-950604

RESUMEN

Objective To evaluate the cardioprotective effect of Nigella sativa L. (N. sativa) in isoproterenol-induced myocardial infarction (MI). Methods Groups were treated with different doses of ethanol extract of N. sativa (EENS) and N. sativa oil alone and along with enalapril for 28 days. MI was induced by subcutaneous administration of isoproterenol (85 mg/kg) in two consecutive doses. Levels of cardiac biomarkers and antioxidant enzymes such as creatine kinase–N-acetyl-L-cysteine, lactate dehydrogenase, aspartate aminotransferase, malondialdehyde, superoxide dismutase, reduced glutathione and catalase were evaluated along with gross histopathological examination. Results Isoproterenol (85 mg/kg) induced MI by causing the significant (P < 0.01) reduction in the activity of cardiac biomarkers (creatine kinase–N-acetyl-L-cysteine, lactate dehydrogenase, aspartate aminotransferase) and antioxidant markers (superoxide dismutase, catalase, glutathione) along with significant (P < 0.01) increase in the level of malondialdehyde. Furthermore, histopathological evaluation also confirmed the isoproterenol-induced MI. Pretreatment with EENS (800 mg/kg) and combination of EENS (800 mg/kg) with enalapril (1 mg/kg) significantly (P < 0.01) prevented the development of these alteration and restored activity of cardiac biomarkers as well as antioxidant markers almost near to normal levels. Histopathological evaluation of cardiac tissue further confirmed the restoration of biochemical activity. Conclusions Experimental findings thus indicate that EENS (800 mg/kg) demonstrated cardioprotective effect against isoproterenol-induced MI by restoring cardiac biomarkers and antioxidant status.

14.
Pak J Med Sci ; 32(5): 1092-1096, 2016.
Artículo en Inglés | MEDLINE | ID: mdl-27882000

RESUMEN

BACKGROUND AND OBJECTIVE: Each year millions of Muslims perform pilgrimage to Makkah, Saudi Arabia. It is particularly stressful during the peak five days, when all rituals have to be performed at specific periods of time at different sites. Poor diabetes control in people with diabetes predisposes to morbidity and increases risk of acute complications. We wanted to see how well their blood glucose control was before coming to Hajj and whether they were aware, about self management of Diabetes and what were reasons for hospital admissions. METHOD: We performed an observational prospective study, based on questionnaire. Sixty one patients were enrolled after taking informed consent. Patients included in the study were known or newly diagnosed diabetics who were admitted to KAMC between 1st and 30th Zil'Hajj. RESULTS: Of the total 61 patients, 16 were newly diagnosed, (not known diabetic, before), while 45 were known diabetics. Among known diabetics, about 77% patients had poor diabetes control on admission, 72% did not bring glucometer, about 55% received diabetic education before coming to Makkah; 37% were doing SMBG occasionally and only 22% were aware that more frequent SMBG required during illness. CONCLUSIONS: Most people in our study population suffered from poor glycemic control before coming to Hajj. A significant number were unaware of their diagnosis. The most significant risk factor in our study was a lack of knowledge about self-management of diabetes and Hajj specific management.

15.
Phys Rev E ; 93(5): 052115, 2016 05.
Artículo en Inglés | MEDLINE | ID: mdl-27300838

RESUMEN

We have carried out a Monte Carlo simulation of a modified version of Vicsek model for the motion of self-propelled particles in two dimensions. In this model the neighborhood of interaction of a particle is a sector of the circle with the particle at the center (rather than the whole circle as in the original Vicsek model). The sector is centered along the direction of the velocity of the particle, and the half-opening angle of this sector is called the "view angle." We vary the view angle over its entire range and study the change in the nature of the collective motion of the particles. We find that ordered collective motion persists down to remarkably small view angles. And at a certain transition view angle the collective motion of the system undergoes a first-order phase transition to a disordered state. We also find that the reduction in the view angle can in fact increase the order in the system significantly. We show that the directionality of the interaction, and not only the radial range of the interaction, plays an important role in the determination of the nature of the above phase transition.

16.
Asian Pac J Cancer Prev ; 17(2): 697-702, 2016.
Artículo en Inglés | MEDLINE | ID: mdl-26925666

RESUMEN

BACKGROUND: The Asia-Pacific Breast Initiatives (APBI) I and II registries were established to collect safety data for patients with early stage breast cancer receiving adjuvant docetaxel-based regimens in the Asia-Pacific region. MATERIALS AND METHODS: Data from the two registries were combined to perform a safety analysis. Participants in the registry were women with early stage operable breast cancer with an intermediate or high risk of recurrence. These women received adjuvant chemotherapy that included docetaxel between 2006 and 2011. Adverse events (AEs) were recorded and analyzed. RESULTS: Data were collected from 3,224 patients from 13 countries. The mean dose intensity of docetaxel was 24.1, 22.7, 25.1 mg/m2/week among patients receiving docetaxel-based monotherapy, combination therapy and sequential therapy, respectively. Granulocyte colony-stimulating factor (G-CSF) was given with docetaxel to 41.8% of women and 20.6% of women receiving prophylactic antibiotics. Adverse events were reported in 86% of patients (anthracycline-containing regimens vs. non-anthracycline regimens; 87% vs. 80%). The most common adverse events were alopecia, nausea, neutropenia, vomiting, and myalgia. Adverse events NCI CTCAE ≥Grade 3 were reported in 45.4% of patients. Serious adverse events were reported in 13% of patients, of which 2.5% led to study discontinuation. Forty-six deaths (1.4%) were reported, with no significant difference between regimens. CONCLUSIONS: The safety parameters of adjuvant docetaxel therapy used to treat sequential Asian women were comparable to those reported in clinical trials evaluating the role of adjuvant docetaxel. No unusual adverse events linked to Asia-Pacific region patients were observed.


Asunto(s)
Protocolos de Quimioterapia Combinada Antineoplásica/uso terapéutico , Neoplasias de la Mama/tratamiento farmacológico , Recurrencia Local de Neoplasia/tratamiento farmacológico , Adolescente , Adulto , Anciano , Anciano de 80 o más Años , Neoplasias de la Mama/patología , Quimioterapia Adyuvante , Docetaxel , Doxorrubicina/administración & dosificación , Doxorrubicina/análogos & derivados , Epirrubicina/administración & dosificación , Femenino , Estudios de Seguimiento , Humanos , Estudios Longitudinales , Persona de Mediana Edad , Recurrencia Local de Neoplasia/patología , Estadificación de Neoplasias , Pronóstico , Estudios Prospectivos , Seguridad , Tasa de Supervivencia , Taxoides/administración & dosificación , Adulto Joven
17.
Asia Pac J Clin Oncol ; 12(2): 125-32, 2016 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-26891467

RESUMEN

AIM: To acquire patient characteristics, safety, relapse and survival outcomes of early-stage breast cancer patients receiving docetaxel (Taxotere(R))-based regimen in adjuvant setting from the Asia-Pacific region. METHODS: This was an open-label, international, longitudinal, multicenter, observational, prospective cohort of consecutive early breast cancer (EBC) patients with a high risk of recurrence being treated with various docetaxel-containing anthracycline and non-anthracycline adjuvant regimens during 2006-2013. RESULTS: In this study, 1542 patients were enrolled. Anthracycline-containing regimens were administered in 92% of patients, while 8% of patients received non-anthracycline-containing docetaxel-based regimens. The mean dose intensity of docetaxel was 25.8, 22.4 and 25.4 mg/m(2) /week among patients receiving docetaxel-based monotherapy, combination and sequential therapy, respectively. Adverse events were reported in 94.9% of patients (anthracycline vs non-anthracycline regimen; 95.1% vs 93.5%). Serious adverse events were reported in 12.6% of patients (12.4% vs 14.6%). Grade 4 neutropenia was reported in 25.2% of patients (24.7% vs 30.9%) and febrile neutropenia in 1.9% of patients (2% vs 0.8%). Only 7% of patients had a relapse or a second primary malignancy. At 5-year follow-up, there were 127 (8.3%) deaths (8.4% vs 6.5%). CONCLUSION: The Asia-Pacific Breast Initiative-I registry highlights the important patient and treatment characteristics of EBC patients treated with adjuvant docetaxel chemotherapy from the Asia-Pacific region that will help physicians to understand the impact of different docetaxel treatments on the clinical outcomes in this population.


Asunto(s)
Protocolos de Quimioterapia Combinada Antineoplásica/uso terapéutico , Anciano , Protocolos de Quimioterapia Combinada Antineoplásica/efectos adversos , Asia , Neoplasias de la Mama/tratamiento farmacológico , Quimioterapia Adyuvante , Estudios de Cohortes , Docetaxel , Femenino , Estudios de Seguimiento , Humanos , Estudios Longitudinales , Persona de Mediana Edad , Recurrencia Local de Neoplasia/tratamiento farmacológico , Neutropenia/inducido químicamente , Estudios Prospectivos , Taxoides/administración & dosificación , Taxoides/efectos adversos
18.
J Chem Phys ; 130(20): 204514, 2009 May 28.
Artículo en Inglés | MEDLINE | ID: mdl-19485464

RESUMEN

We have studied the thermal behavior of orientationally disordered phase of caffeine molecular crystal using variable shape variable size Monte Carlo simulations in isothermal-isobaric ensemble. We have investigated the structure, especially the nature of orientational disorder of caffeine molecules as a function of temperature in the range of 400-550 K. Experimentally this system is known to undergo a phase transition at 426 K (considered to be an orientational order-disorder transition) and melt at 512 K. Our simulations reproduce these two transitions in excellent agreement with experiment. We find that the in-plane reorientational motion of molecules is restricted to small angles below 425 K, and above this temperature, molecules undergo essentially free rotations in molecular plane, and we find the melting to occur between 525 and 550 K. In the high temperature disordered phase, the disorder is mostly attributable to the in-plane orientational motion of the molecules. The potential energy profile for the in-plane reorientational rotation has six wells as a consequence of specific packing of molecules in the ab crystallographic plane. Also we find considerable out-of-plane reorientational disorder for the molecules in the high temperature disordered phase. We have also studied the structure and orientational disorder of the system that is quenched from 450 to 300 K. We find that in the quenched phase, the molecular orientational arrangement remains partially frozen.


Asunto(s)
Cafeína/química , Simulación por Computador , Método de Montecarlo , Termodinámica , Cristalización
19.
Phys Rev E Stat Nonlin Soft Matter Phys ; 66(6 Pt 1): 061201, 2002 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-12513271

RESUMEN

We report results from molecular dynamics (MD) simulations and quasielastic neutron-scattering (QENS) measurements on the rotational dynamics of propane in Na-Y zeolite at room temperature with a loading of four molecules per alpha cage. Rotational part of the intermediate scattering function F(Q,t) obtained from the MD simulation suggests that rotational motion is faster relative to the translational motion. Various rotational models fitted to the MD data suggest that rotation is isotropic. It is found that the hydrogen atoms lie, on the average, on a sphere of radius 1.88+/-0.05 A, which is also the average distance of the hydrogen atoms from the center of mass of the propane molecule. Results from QENS measurements are in excellent agreement with those obtained from MD, suggesting that the intermolecular potential employed in the MD simulation provides a realistic description of propane motion within faujasite. The rotational diffusion constant D(R) is 1.05+/-0.09 x 10(12) sec(-1) from the QENS data, which may be compared with that obtained from the MD data (0.82+/-0.05 x 10(12) sec(-1)).

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