Survival of HIV/AIDS patients is crucially dependent on comprehensive and targeted medical interventions such as supply of antiretroviral therapy and monitoring disease progression with CD4 T-cell counts. Statistical ...Survival of HIV/AIDS patients is crucially dependent on comprehensive and targeted medical interventions such as supply of antiretroviral therapy and monitoring disease progression with CD4 T-cell counts. Statistical modelling approaches are helpful towards this goal. This study aims at developing Bayesian joint models with assumed generalized error distribution (GED) for the longitudinal CD4 data and two accelerated failure time distributions, Lognormal and loglogistic, for the survival time of HIV/AIDS patients. Data are obtained from patients under antiretroviral therapy follow-up at Shashemene referral hospital during January 2006-January 2012 and at Bale Robe general hospital during January 2008-March 2015. The Bayesian joint models are defined through latent variables and association parameters and with specified non-informative prior distributions for the model parameters. Simulations are conducted using Gibbs sampler algorithm implemented in the WinBUGS software. The results of the analyses of the two different data sets show that distributions of measurement errors of the longitudinal CD4 variable follow the generalized error distribution with fatter tails than the normal distribution. The Bayesian joint GED loglogistic models fit better to the data sets compared to the lognormal cases. Findings reveal that patients’ health can be improved over time. Compared to the males, female patients gain more CD4 counts. Survival time of a patient is negatively affected by TB infection. Moreover, increase in number of opportunistic infection implies decline of CD4 counts. Patients’ age negatively affects the disease marker with no effects on survival time. Improving weight may improve survival time of patients. Bayesian joint models with GED and AFT distributions are found to be useful in modelling the longitudinal and survival processes. Thus we recommend the generalized error distributions for measurement errors of the longitudinal data under the Bayesian joint modelling. Further studies may investigate the models with various types of shared random effects and more covariates with predictions.展开更多
This is a second follow up paper on a model, which treats the black hole as a 4-D spatial ball filled with blackbody radiation. For the interior radiative mass distribution, we employ a new type of truncated probabili...This is a second follow up paper on a model, which treats the black hole as a 4-D spatial ball filled with blackbody radiation. For the interior radiative mass distribution, we employ a new type of truncated probability distribution function, the exponential distribution. We find that this distribution comes closest to reproducing a singularity at the center, and yet it is finite at 4-D radius, . This distribution will give a constant gravitational acceleration for a test particle throughout the black hole, irrespective of radius. The 4-D gravitational acceleration is given by the expression, , where R is the radius of the black hole, MR is its mass, and is the exponential shape parameter, which depends only on the mass, or radius, of the black hole. We calculate the gravitational force, and the entropy within the black hole interior, as well as on its surface, identified as the event horizon, which separates 3-D from 4-D space. Similar to a truncated Gaussian distribution, the gravitational force increases discontinuously, and dramatically, upon entry into the 4-D black hole from the 3-D side. It is also radius dependent within the 4-D black hole. Moreover, the total entropy is shown to be much less than the Bekenstein result, similar to the truncated Gaussian. For the gravitational force, we obtain, , where Mr is the radiative mass enclosed within a 4-D volume of radius r. This unusual force law indicates that the gravitational force acting upon a layer of blackbody photons at radius r is strictly proportional to the enclosed radiative energy, MrC2, contained within that radius, with 0.1λ being the constant of proportionality. For the entropy at radius, r, and on the surface, we obtain an expression which is order of magnitude comparable to the truncated Normal distribution. Tables are presented for three black holes, one having a mass equal to that of the sun. The other two have masses, which are ten times that of the sun, and 106 solar masses. The corresponding parameters are found to equal, , respectively. We compare these results to the truncated Gaussian distribution, which were worked out in another paper.展开更多
We study the energy level statistics of the SO(5) limit of super-symmetry U(6/4) in odd-A nucleus using the interacting boson-fermion model. The nearest neighbor spacing distribution (NSD) and the spectral rigidity (...We study the energy level statistics of the SO(5) limit of super-symmetry U(6/4) in odd-A nucleus using the interacting boson-fermion model. The nearest neighbor spacing distribution (NSD) and the spectral rigidity (△3)are investigated, and the factors that affect the properties of level statistics are also discussed. The results show that the boson number N is a dominant factor. If N is small, both the interaction strengths of subgroups SOB(5) and SOBF(5)and the spin play important roles in the energy level statistics, however, along with the increase of N, the statistics distribution would tend to be in Poisson form.展开更多
Based on the expression proposed by WANG for the local plastic shear deformation distribution in the adiabatic shear band（ASB） using gradient-dependent plasticity,the effects of 10 parameters on the adiabatic shear ...Based on the expression proposed by WANG for the local plastic shear deformation distribution in the adiabatic shear band（ASB） using gradient-dependent plasticity,the effects of 10 parameters on the adiabatic shear sensitivity were studied.The experimental data for a flow line in the ASB obtained by LIAO and DUFFY were fitted by use of the curve-fitting least squares method and the proposed expression.The critical plastic shear strains corresponding to the onset of the ASB for Ti-6Al-4V were assessed at different assigned ASB widths.It is found that the proposed expression describes well the non-linear deformation characteristics of the flow line in the ASB.Some parameters in the JOHNSON-COOK model are back-calculated using different critical plastic shear strains.The adiabatic shear sensitivity decreases as initial static yield stress,work to heat conversion factor and strain-rate parameter decrease,which is opposite to the effects of density,heat capacity,ambient temperature and strain-hardening exponent.The present model can predict the ASB width evolution process.The predicted ASB width decreases with straining until a stable value is reached.The famous model proposed by DODD and BAI only can predict a final stable value.展开更多
Pilot scale chlorination of TiO2 was carried out with CO as reducing agent.The experimental analysis and modeling of chlorination process of TiO2 in the presence of CO and Cl2 in a semi-continuous fluidized bed reacto...Pilot scale chlorination of TiO2 was carried out with CO as reducing agent.The experimental analysis and modeling of chlorination process of TiO2 in the presence of CO and Cl2 in a semi-continuous fluidized bed reactor were aimed.Chlorination process was continuously monitored by measuring the amount of produced TiCl4 with time.The effects of different operating parameters including chlorination temperature,feedstock particle size and size distribution,amount of feedstock and Cl2 and CO flow rates on the conversion were systematically investigated.A gradual increase in chlorination temperature led to monotonous increase of conversion rate.Conversion decreased with increased particle size of feedstock.An increase in loaded feedstock led to a decrease in reaction conversion.A model was proposed to predict conversion,particle size distribution and mole fraction of components in gas phase as reaction proceeds.A good agreement between conversions predicted by the model and experimental data under various operating conditions was observed.展开更多
This study investigates the impact of various factors on the lifespan and diagnostic time of HIV/AIDS patients using advanced statistical techniques. The Power Chris-Jerry (PCJ) distribution is applied to model CD4 co...This study investigates the impact of various factors on the lifespan and diagnostic time of HIV/AIDS patients using advanced statistical techniques. The Power Chris-Jerry (PCJ) distribution is applied to model CD4 counts of patients, and the goodness-of-fit test confirms a strong fit with a p-value of 0.6196. The PCJ distribution is found to be the best fit based on information criteria (AIC and BIC) with the smallest negative log-likelihood, AIC, and BIC values. The study uses datasets from St. Luke hospital Uyo, Nigeria, containing HIV/AIDS diagnosis date, age, CD4 count, gender, and opportunistic infection dates. Multiple linear regression is employed to analyze the relationship between these variables and HIV/AIDS diagnostic time. The results indicate that age, CD4 count, and opportunistic infection significantly impact the diagnostic time, while gender shows a nonsignificant relationship. The F-test confirms the model's overall significance, indicating the factors are good predictors of HIV/AIDS diagnostic time. The R-squared value of approximately 72% suggests that administering antiretroviral therapy (ART) can improve diagnostic time by suppressing the virus and protecting the immune system. Cox proportional hazard modeling is used to examine the effects of predictor variables on patient survival time. Age and CD4 count are not significant factors in the hazard of HIV/AIDS diagnostic time, while opportunistic infection is a significant predictor with a decreasing effect on the hazard rate. Gender shows a strong but nonsignificant relationship with decreased risk of death. To address the violation of the assumption of proportional hazard, the study employs an assumption-free alternative, Aalen’s model. In the Aalen model, all predictor variables except age and gender are statistically significant in relation to HIV/AIDS diagnostic time. The findings provide valuable insights into the factors influencing diagnostic time and survival of HIV/AIDS patients, which can inform interventions aimed at reducing transmission and improving early diagnosis and treatment. The Power Chris-Jerry distribution proves to be a suitable fit for modeling CD4 counts, while multiple linear regression and survival analysis techniques provide insights into the relationships between predictor variables and diagnostic time. These results contribute to the understanding of HIV/AIDS patient outcomes and can guide public health interventions to enhance early detection, treatment, and care.展开更多
This study investigates the impact of various factors on the lifespan and diagnostic time of HIV/AIDS patients using advanced statistical techniques. The Power Chris-Jerry (PCJ) distribution is applied to model CD4 co...This study investigates the impact of various factors on the lifespan and diagnostic time of HIV/AIDS patients using advanced statistical techniques. The Power Chris-Jerry (PCJ) distribution is applied to model CD4 counts of patients, and the goodness-of-fit test confirms a strong fit with a p-value of 0.6196. The PCJ distribution is found to be the best fit based on information criteria (AIC and BIC) with the smallest negative log-likelihood, AIC, and BIC values. The study uses datasets from St. Luke hospital Uyo, Nigeria, containing HIV/AIDS diagnosis date, age, CD4 count, gender, and opportunistic infection dates. Multiple linear regression is employed to analyze the relationship between these variables and HIV/AIDS diagnostic time. The results indicate that age, CD4 count, and opportunistic infection significantly impact the diagnostic time, while gender shows a nonsignificant relationship. The F-test confirms the model's overall significance, indicating the factors are good predictors of HIV/AIDS diagnostic time. The R-squared value of approximately 72% suggests that administering antiretroviral therapy (ART) can improve diagnostic time by suppressing the virus and protecting the immune system. Cox proportional hazard modeling is used to examine the effects of predictor variables on patient survival time. Age and CD4 count are not significant factors in the hazard of HIV/AIDS diagnostic time, while opportunistic infection is a significant predictor with a decreasing effect on the hazard rate. Gender shows a strong but nonsignificant relationship with decreased risk of death. To address the violation of the assumption of proportional hazard, the study employs an assumption-free alternative, Aalen’s model. In the Aalen model, all predictor variables except age and gender are statistically significant in relation to HIV/AIDS diagnostic time. The findings provide valuable insights into the factors influencing diagnostic time and survival of HIV/AIDS patients, which can inform interventions aimed at reducing transmission and improving early diagnosis and treatment. The Power Chris-Jerry distribution proves to be a suitable fit for modeling CD4 counts, while multiple linear regression and survival analysis techniques provide insights into the relationships between predictor variables and diagnostic time. These results contribute to the understanding of HIV/AIDS patient outcomes and can guide public health interventions to enhance early detection, treatment, and care.展开更多
Clarification of the molecular mechanism underlying the interaction of coal with CH4, CO2, and H2 O molecules is the basis for an in-depth understanding of the states of fluid in coal and fluid-induced coal swelling/c...Clarification of the molecular mechanism underlying the interaction of coal with CH4, CO2, and H2 O molecules is the basis for an in-depth understanding of the states of fluid in coal and fluid-induced coal swelling/contraction. In terms of instrumental analysis, molecular simulation technology based on molecular mechanics/dynamics and quantum chemistry is a powerful tool for revealing the relationship between the structure and properties of a substance and understanding the interaction mechanisms of physical-chemical systems. In this study, the giant canonical ensemble Monte Carlo（GCMC） and molecular dynamics（MD） methods were applied to investigate the adsorption behavior of a Yanzhou coal model（C222H185N3O17S5）. We explored the adsorption amounts of CH4, CO2, and H2 O onto Yanzhou coal, the adsorption conformation, and the impact of oxygen-containing functional groups. Furthermore, we revealed the different adsorption mechanisms of the three substances using isosteric heat of adsorption and energy change data.（1） The adsorption isotherms of the mono-component CH4, CO2, and H2 O were consistent with the Langmuir model, and their adsorption amounts showed an order of CH4CO2〉CH4. In addition, at higher temperatures, the isosteric heat of adsorption decreased; pressure had no significant effect on the heat of adsorption.（3） CH4 molecules displayed an aggregated distribution in the pores, whereas CO2 molecules were cross arranged in pairs. Regarding H2 O molecules, under the influence of hydrogen bonds, the O atom pointed to surrounding H2 O molecules or the H atoms of coal molecules in a regular pattern. The intermolecular distances of the three substances were 0.421, 0.553, and 0.290 nm, respectively. The radial distribution function（RDF） analysis showed that H2 O molecules were arranged in the most compact fashion, forming a tight molecular layer.（4） H2 O molecules showed a significantly stratified distribution around oxygen-containing functional groups on the coal surface, and the bonding strength showed a descending order of hydroxyl〉 carboxyl〉carbonyl. In contrast, CO2 and CH4 showed only slightly stratified distributions.（5） After the adsorption of CH4, CO2, and H2 O, the total energy, the energy of valence electrons, and the non-bonding interaction of the system in the Yanzhou coal model all decreased. The results regarding the decrease in the total energy of the system indicated an order of H2O〉CO2〉CH4 in terms of the adsorption priority of the Yanzhou coal model. The results regarding the decrease in the energy of valence electrons showed that under certain geological conditions, a pressure-induced “coal strain” could lead to a structural rearrangement during the interaction of coal with fluid to form a more stable conformation, which might be the molecular mechanism of coal swelling resulting from the interaction between fluid and coal. An analysis of the contribution of Van der Waals forces, electrostatic interactions and hydrogen bonds to the decrease in non-bonding interactions revealed the mechanism underlying the interactions between coal molecules and the three substances. The interaction between coal molecules and CH4 consisted of typical physical adsorption, whereas that between coal molecules and CO2 consisted mainly of physical adsorption combined with weak chemical adsorption. The interaction between coal molecules and H2 O is physical and chemical.展开更多
A quantitative phase field method of multi-component diffusion-controlled phase transformations coupled with the Kim-Kim-Suzuki model was applied to study the effect of initial particle size distribution （PSD） in 3D...A quantitative phase field method of multi-component diffusion-controlled phase transformations coupled with the Kim-Kim-Suzuki model was applied to study the effect of initial particle size distribution （PSD） in 3D and space distribution in 2D on dissolution of α particles in Ti-6Al-4V alloy below β transus temperature in real time and length scale. The thermodynamic and mobility data were obtained from Thermo-Calc and DICTRA softwares, respectively. The results show that the volume fractions of α particles decay with time as： f =feq ＋ （f0 -feq） exp（-Ktn） for four cases of PSD. The sequence of dissolution kinetics from fast to slow is： uniform PSD, normal PSD, lognormal PSD and bimodal PSD. The space distribution is found to be a major factor affecting the dissolution kinetics and the microstructures. When the distance of the particles is less than critical value, the dissolution rates reduce with the decrease in distance. The Al and V concentration fields around the particles appear more obvious soft impingement.展开更多
文摘Survival of HIV/AIDS patients is crucially dependent on comprehensive and targeted medical interventions such as supply of antiretroviral therapy and monitoring disease progression with CD4 T-cell counts. Statistical modelling approaches are helpful towards this goal. This study aims at developing Bayesian joint models with assumed generalized error distribution (GED) for the longitudinal CD4 data and two accelerated failure time distributions, Lognormal and loglogistic, for the survival time of HIV/AIDS patients. Data are obtained from patients under antiretroviral therapy follow-up at Shashemene referral hospital during January 2006-January 2012 and at Bale Robe general hospital during January 2008-March 2015. The Bayesian joint models are defined through latent variables and association parameters and with specified non-informative prior distributions for the model parameters. Simulations are conducted using Gibbs sampler algorithm implemented in the WinBUGS software. The results of the analyses of the two different data sets show that distributions of measurement errors of the longitudinal CD4 variable follow the generalized error distribution with fatter tails than the normal distribution. The Bayesian joint GED loglogistic models fit better to the data sets compared to the lognormal cases. Findings reveal that patients’ health can be improved over time. Compared to the males, female patients gain more CD4 counts. Survival time of a patient is negatively affected by TB infection. Moreover, increase in number of opportunistic infection implies decline of CD4 counts. Patients’ age negatively affects the disease marker with no effects on survival time. Improving weight may improve survival time of patients. Bayesian joint models with GED and AFT distributions are found to be useful in modelling the longitudinal and survival processes. Thus we recommend the generalized error distributions for measurement errors of the longitudinal data under the Bayesian joint modelling. Further studies may investigate the models with various types of shared random effects and more covariates with predictions.
文摘This is a second follow up paper on a model, which treats the black hole as a 4-D spatial ball filled with blackbody radiation. For the interior radiative mass distribution, we employ a new type of truncated probability distribution function, the exponential distribution. We find that this distribution comes closest to reproducing a singularity at the center, and yet it is finite at 4-D radius, . This distribution will give a constant gravitational acceleration for a test particle throughout the black hole, irrespective of radius. The 4-D gravitational acceleration is given by the expression, , where R is the radius of the black hole, MR is its mass, and is the exponential shape parameter, which depends only on the mass, or radius, of the black hole. We calculate the gravitational force, and the entropy within the black hole interior, as well as on its surface, identified as the event horizon, which separates 3-D from 4-D space. Similar to a truncated Gaussian distribution, the gravitational force increases discontinuously, and dramatically, upon entry into the 4-D black hole from the 3-D side. It is also radius dependent within the 4-D black hole. Moreover, the total entropy is shown to be much less than the Bekenstein result, similar to the truncated Gaussian. For the gravitational force, we obtain, , where Mr is the radiative mass enclosed within a 4-D volume of radius r. This unusual force law indicates that the gravitational force acting upon a layer of blackbody photons at radius r is strictly proportional to the enclosed radiative energy, MrC2, contained within that radius, with 0.1λ being the constant of proportionality. For the entropy at radius, r, and on the surface, we obtain an expression which is order of magnitude comparable to the truncated Normal distribution. Tables are presented for three black holes, one having a mass equal to that of the sun. The other two have masses, which are ten times that of the sun, and 106 solar masses. The corresponding parameters are found to equal, , respectively. We compare these results to the truncated Gaussian distribution, which were worked out in another paper.
文摘We study the energy level statistics of the SO(5) limit of super-symmetry U(6/4) in odd-A nucleus using the interacting boson-fermion model. The nearest neighbor spacing distribution (NSD) and the spectral rigidity (△3)are investigated, and the factors that affect the properties of level statistics are also discussed. The results show that the boson number N is a dominant factor. If N is small, both the interaction strengths of subgroups SOB(5) and SOBF(5)and the spin play important roles in the energy level statistics, however, along with the increase of N, the statistics distribution would tend to be in Poisson form.
基金Project(20081102)supported by the Doctor Startup Foundation of Liaoning Province,China
文摘Based on the expression proposed by WANG for the local plastic shear deformation distribution in the adiabatic shear band（ASB） using gradient-dependent plasticity,the effects of 10 parameters on the adiabatic shear sensitivity were studied.The experimental data for a flow line in the ASB obtained by LIAO and DUFFY were fitted by use of the curve-fitting least squares method and the proposed expression.The critical plastic shear strains corresponding to the onset of the ASB for Ti-6Al-4V were assessed at different assigned ASB widths.It is found that the proposed expression describes well the non-linear deformation characteristics of the flow line in the ASB.Some parameters in the JOHNSON-COOK model are back-calculated using different critical plastic shear strains.The adiabatic shear sensitivity decreases as initial static yield stress,work to heat conversion factor and strain-rate parameter decrease,which is opposite to the effects of density,heat capacity,ambient temperature and strain-hardening exponent.The present model can predict the ASB width evolution process.The predicted ASB width decreases with straining until a stable value is reached.The famous model proposed by DODD and BAI only can predict a final stable value.
文摘Pilot scale chlorination of TiO2 was carried out with CO as reducing agent.The experimental analysis and modeling of chlorination process of TiO2 in the presence of CO and Cl2 in a semi-continuous fluidized bed reactor were aimed.Chlorination process was continuously monitored by measuring the amount of produced TiCl4 with time.The effects of different operating parameters including chlorination temperature,feedstock particle size and size distribution,amount of feedstock and Cl2 and CO flow rates on the conversion were systematically investigated.A gradual increase in chlorination temperature led to monotonous increase of conversion rate.Conversion decreased with increased particle size of feedstock.An increase in loaded feedstock led to a decrease in reaction conversion.A model was proposed to predict conversion,particle size distribution and mole fraction of components in gas phase as reaction proceeds.A good agreement between conversions predicted by the model and experimental data under various operating conditions was observed.
文摘This study investigates the impact of various factors on the lifespan and diagnostic time of HIV/AIDS patients using advanced statistical techniques. The Power Chris-Jerry (PCJ) distribution is applied to model CD4 counts of patients, and the goodness-of-fit test confirms a strong fit with a p-value of 0.6196. The PCJ distribution is found to be the best fit based on information criteria (AIC and BIC) with the smallest negative log-likelihood, AIC, and BIC values. The study uses datasets from St. Luke hospital Uyo, Nigeria, containing HIV/AIDS diagnosis date, age, CD4 count, gender, and opportunistic infection dates. Multiple linear regression is employed to analyze the relationship between these variables and HIV/AIDS diagnostic time. The results indicate that age, CD4 count, and opportunistic infection significantly impact the diagnostic time, while gender shows a nonsignificant relationship. The F-test confirms the model's overall significance, indicating the factors are good predictors of HIV/AIDS diagnostic time. The R-squared value of approximately 72% suggests that administering antiretroviral therapy (ART) can improve diagnostic time by suppressing the virus and protecting the immune system. Cox proportional hazard modeling is used to examine the effects of predictor variables on patient survival time. Age and CD4 count are not significant factors in the hazard of HIV/AIDS diagnostic time, while opportunistic infection is a significant predictor with a decreasing effect on the hazard rate. Gender shows a strong but nonsignificant relationship with decreased risk of death. To address the violation of the assumption of proportional hazard, the study employs an assumption-free alternative, Aalen’s model. In the Aalen model, all predictor variables except age and gender are statistically significant in relation to HIV/AIDS diagnostic time. The findings provide valuable insights into the factors influencing diagnostic time and survival of HIV/AIDS patients, which can inform interventions aimed at reducing transmission and improving early diagnosis and treatment. The Power Chris-Jerry distribution proves to be a suitable fit for modeling CD4 counts, while multiple linear regression and survival analysis techniques provide insights into the relationships between predictor variables and diagnostic time. These results contribute to the understanding of HIV/AIDS patient outcomes and can guide public health interventions to enhance early detection, treatment, and care.
文摘This study investigates the impact of various factors on the lifespan and diagnostic time of HIV/AIDS patients using advanced statistical techniques. The Power Chris-Jerry (PCJ) distribution is applied to model CD4 counts of patients, and the goodness-of-fit test confirms a strong fit with a p-value of 0.6196. The PCJ distribution is found to be the best fit based on information criteria (AIC and BIC) with the smallest negative log-likelihood, AIC, and BIC values. The study uses datasets from St. Luke hospital Uyo, Nigeria, containing HIV/AIDS diagnosis date, age, CD4 count, gender, and opportunistic infection dates. Multiple linear regression is employed to analyze the relationship between these variables and HIV/AIDS diagnostic time. The results indicate that age, CD4 count, and opportunistic infection significantly impact the diagnostic time, while gender shows a nonsignificant relationship. The F-test confirms the model's overall significance, indicating the factors are good predictors of HIV/AIDS diagnostic time. The R-squared value of approximately 72% suggests that administering antiretroviral therapy (ART) can improve diagnostic time by suppressing the virus and protecting the immune system. Cox proportional hazard modeling is used to examine the effects of predictor variables on patient survival time. Age and CD4 count are not significant factors in the hazard of HIV/AIDS diagnostic time, while opportunistic infection is a significant predictor with a decreasing effect on the hazard rate. Gender shows a strong but nonsignificant relationship with decreased risk of death. To address the violation of the assumption of proportional hazard, the study employs an assumption-free alternative, Aalen’s model. In the Aalen model, all predictor variables except age and gender are statistically significant in relation to HIV/AIDS diagnostic time. The findings provide valuable insights into the factors influencing diagnostic time and survival of HIV/AIDS patients, which can inform interventions aimed at reducing transmission and improving early diagnosis and treatment. The Power Chris-Jerry distribution proves to be a suitable fit for modeling CD4 counts, while multiple linear regression and survival analysis techniques provide insights into the relationships between predictor variables and diagnostic time. These results contribute to the understanding of HIV/AIDS patient outcomes and can guide public health interventions to enhance early detection, treatment, and care.
基金supported by National Natural Science Foundation of China(Grant Nos.41072116,41102092,41302127,41372165)Special Research Foundation for the Doctoral Program of Higher Education of China(Grant No.20091402110002)+1 种基金Science Project of Taiyuan city(Grant No.120247-27)outstanding funding innovative projects for the graduate students by Shanxi Province in 2010
文摘Clarification of the molecular mechanism underlying the interaction of coal with CH4, CO2, and H2 O molecules is the basis for an in-depth understanding of the states of fluid in coal and fluid-induced coal swelling/contraction. In terms of instrumental analysis, molecular simulation technology based on molecular mechanics/dynamics and quantum chemistry is a powerful tool for revealing the relationship between the structure and properties of a substance and understanding the interaction mechanisms of physical-chemical systems. In this study, the giant canonical ensemble Monte Carlo（GCMC） and molecular dynamics（MD） methods were applied to investigate the adsorption behavior of a Yanzhou coal model（C222H185N3O17S5）. We explored the adsorption amounts of CH4, CO2, and H2 O onto Yanzhou coal, the adsorption conformation, and the impact of oxygen-containing functional groups. Furthermore, we revealed the different adsorption mechanisms of the three substances using isosteric heat of adsorption and energy change data.（1） The adsorption isotherms of the mono-component CH4, CO2, and H2 O were consistent with the Langmuir model, and their adsorption amounts showed an order of CH4CO2〉CH4. In addition, at higher temperatures, the isosteric heat of adsorption decreased; pressure had no significant effect on the heat of adsorption.（3） CH4 molecules displayed an aggregated distribution in the pores, whereas CO2 molecules were cross arranged in pairs. Regarding H2 O molecules, under the influence of hydrogen bonds, the O atom pointed to surrounding H2 O molecules or the H atoms of coal molecules in a regular pattern. The intermolecular distances of the three substances were 0.421, 0.553, and 0.290 nm, respectively. The radial distribution function（RDF） analysis showed that H2 O molecules were arranged in the most compact fashion, forming a tight molecular layer.（4） H2 O molecules showed a significantly stratified distribution around oxygen-containing functional groups on the coal surface, and the bonding strength showed a descending order of hydroxyl〉 carboxyl〉carbonyl. In contrast, CO2 and CH4 showed only slightly stratified distributions.（5） After the adsorption of CH4, CO2, and H2 O, the total energy, the energy of valence electrons, and the non-bonding interaction of the system in the Yanzhou coal model all decreased. The results regarding the decrease in the total energy of the system indicated an order of H2O〉CO2〉CH4 in terms of the adsorption priority of the Yanzhou coal model. The results regarding the decrease in the energy of valence electrons showed that under certain geological conditions, a pressure-induced “coal strain” could lead to a structural rearrangement during the interaction of coal with fluid to form a more stable conformation, which might be the molecular mechanism of coal swelling resulting from the interaction between fluid and coal. An analysis of the contribution of Van der Waals forces, electrostatic interactions and hydrogen bonds to the decrease in non-bonding interactions revealed the mechanism underlying the interactions between coal molecules and the three substances. The interaction between coal molecules and CH4 consisted of typical physical adsorption, whereas that between coal molecules and CO2 consisted mainly of physical adsorption combined with weak chemical adsorption. The interaction between coal molecules and H2 O is physical and chemical.
基金support from the National Natural Science Foundation of China (Nos. 51601078 and 51201147)the National Key R&D Program of China (Grant No. 2016YFB0701302)+1 种基金the Informalization Construction Program of Chinese Academy of Science (INFO-115-B01)Shenyang Supercomputer Centers for the computational resource of Chinese Academy of Science
文摘A quantitative phase field method of multi-component diffusion-controlled phase transformations coupled with the Kim-Kim-Suzuki model was applied to study the effect of initial particle size distribution （PSD） in 3D and space distribution in 2D on dissolution of α particles in Ti-6Al-4V alloy below β transus temperature in real time and length scale. The thermodynamic and mobility data were obtained from Thermo-Calc and DICTRA softwares, respectively. The results show that the volume fractions of α particles decay with time as： f =feq ＋ （f0 -feq） exp（-Ktn） for four cases of PSD. The sequence of dissolution kinetics from fast to slow is： uniform PSD, normal PSD, lognormal PSD and bimodal PSD. The space distribution is found to be a major factor affecting the dissolution kinetics and the microstructures. When the distance of the particles is less than critical value, the dissolution rates reduce with the decrease in distance. The Al and V concentration fields around the particles appear more obvious soft impingement.
