In the big data era,robust solutions are obliged to be proposed to integrate and represent data from different formats and with different contents to assist the decision-making.Current cartographic and geographic info...In the big data era,robust solutions are obliged to be proposed to integrate and represent data from different formats and with different contents to assist the decision-making.Current cartographic and geographic information systems have limited capabilities for solving these problems.This paper describes an automatic and comprehensive system that conducts data fusion from all potentially related sources.In this system,a new Semantic Location Model(SemLM)is established to present the semantic concepts and location feature and demonstrate how locations are interrelated.In the SemLM,various types of location descriptors in different application scenarios can be analyzed and understood.Additionally,considering the challenges involved in data-intensive computation and visualization,this paper implements a Place-based Pan-Information System(P2S)as an innovative 4D system that dynamically associates and visualizes place-based information,using public security as the case study.展开更多
The carbon emissions and cost during the construction phase are significant contributors to the oilfield lifecycle.As oilfields enter the late stage,the adaptability of facilities decreases.To achieve sustainable deve...The carbon emissions and cost during the construction phase are significant contributors to the oilfield lifecycle.As oilfields enter the late stage,the adaptability of facilities decreases.To achieve sustainable development,oilfield reconstruction was usually conducted in discrete rather than continuous space.Motivated by economic and sustainability goals,a 3-phase heuristic model for oilfield reconstruction was developed to mine potential locations in continuous space.In phase 1,considering the process characteristics of the oil and gas gathering system,potential locations were mined in continuous space.In phase 2,incorporating comprehensive reconstruction measures,a reconstruction model was established in discrete space.In phase 3,the topology was further adjusted in continuous space.Subsequently,the model was transformed into a single-objective mixed integer linear programming model using the augmented ε-constraint method.Numerical experiments revealed that the small number of potential locations could effectively reduce the reconstruction cost,and the quality of potential locations mined in phase 1 surpassed those generated in random or grid form.Case studies showed that cost and carbon emissions for a new block were reduced by up to 10.45% and 7.21 %,respectively.These reductions were because the potential locations mined in 1P reduced the number of metering stations,and 3P adjusted the locations of metering stations in continuous space to shorten the pipeline length.For an old oilfield,the load and connection ratios of the old metering station increased to 89.7% and 94.9%,respectively,enhancing operation efficiency.Meanwhile,recycling facilitated the diversification of reconstruction measures and yielded a profit of 582,573 ¥,constituting 5.56% of the total cost.This study adopted comprehensive reconstruction measures and tapped into potential reductions in cost and carbon emissions for oilfield reconstruction,offering valuable insights for future oilfield design and construction.展开更多
Smart card-automated fare collection systems now routinely record large volumes of data comprising the origins and destinations of travelers.Processing and analyzing these data open new opportunities in urban modeling...Smart card-automated fare collection systems now routinely record large volumes of data comprising the origins and destinations of travelers.Processing and analyzing these data open new opportunities in urban modeling and travel behavior research.This study seeks to develop an accurate framework for the study of urban mobility from smart card data by developing a heuristic primary location model to identify the home and work locations.The model uses journey counts as an indicator of usage regularity,visit-frequency to identify activity locations for regular commuters,and stay-time for the classification of work and home locations and activities.London is taken as a case study,and the model results were validated against survey data from the London Travel Demand Survey and volunteer survey.Results demonstrate that the proposed model is able to detect meaningful home and work places with high precision.This study offers a new and cost-effective approach to travel behavior and demand research.展开更多
Joint location and scale models of the skew-normal distribution provide useful ex- tension for joint mean and variance models of the normal distribution when the data set under consideration involves asymmetric outcom...Joint location and scale models of the skew-normal distribution provide useful ex- tension for joint mean and variance models of the normal distribution when the data set under consideration involves asymmetric outcomes. This paper focuses on the maximum likelihood estimation of joint location and scale models of the skew-normal distribution. The proposed procedure can simultaneously estimate parameters in the location model and the scale model. Simulation studies and a real example are used to illustrate the proposed methodologies.展开更多
Although there are many papers on variable selection methods based on mean model in the nite mixture of regression models,little work has been done on how to select signi cant explanatory variables in the modeling of ...Although there are many papers on variable selection methods based on mean model in the nite mixture of regression models,little work has been done on how to select signi cant explanatory variables in the modeling of the variance parameter.In this paper,we propose and study a novel class of models:a skew-normal mixture of joint location and scale models to analyze the heteroscedastic skew-normal data coming from a heterogeneous population.The problem of variable selection for the proposed models is considered.In particular,a modi ed Expectation-Maximization(EM)algorithm for estimating the model parameters is developed.The consistency and the oracle property of the penalized estimators is established.Simulation studies are conducted to investigate the nite sample performance of the proposed methodolo-gies.An example is illustrated by the proposed methodologies.展开更多
Two experimental tests of three-storied reinforced concrete structural walls having large openings were performed.Based on an original macro model,a multiple modified macro-model was proposed to develop a simple metho...Two experimental tests of three-storied reinforced concrete structural walls having large openings were performed.Based on an original macro model,a multiple modified macro-model was proposed to develop a simple method to design a reinforced concrete structural wall with large openings and various opening locations.The interaction between reinforcement ties and concrete struts formed along the perimeter of openings was neglected in the original model.However,the strut-and-tie node was proposed to take account of such interaction in the proposed model.The predicted behavior of two specimens using such a proposed model was compared with the experimental results.It is shown that the behavior of structural walls with large openings could be modeled well using the proposed model.Moreover,the study indicates that the proposed model is applicable even in cases of multi-story structural walls having large openings and various opening locations.展开更多
Recent years have witnessed increasingly frequent extreme precipitation events,especially in desert steppes in the semi-arid and arid transition zone.Focusing on a desert steppe in western-central Inner Mongolia Auton...Recent years have witnessed increasingly frequent extreme precipitation events,especially in desert steppes in the semi-arid and arid transition zone.Focusing on a desert steppe in western-central Inner Mongolia Autonomous Region,China,this study aimed to determine the principle time-varying pattern of extreme precipitation and its dominant climate forcings during the period 1988-2017.Based on the generalized additive models for location,scale,and shape(GAMLSS)modeling framework,we developed the best time-dependent models for the extreme precipitation series at nine stations,as well as the optimized non-stationary models with large-scale climate indices(including the North Atlantic Oscillation(NAO),Atlantic Multidecadal Oscillation(AMO),Southern Oscillation(SO),Pacific Decadal Oscillation(PDO),Arctic Oscillation(AO),and North Pacific Oscillation(NPO))as covariates.The results indicated that extreme precipitation remained stationary at more than half of the stations(Hailisu,Wuyuan,Dengkou,Hanggin Rear Banner,Urad Front Banner,and Yikewusu),while linear and non-linear time-varying patterns were quantitatively identified at the other stations(Urad Middle Banner,Linhe,and Wuhai).These non-stationary behaviors of extreme precipitation were mainly reflected in the mean value of extreme precipitation.The optimized non-stationary models performed best,indicating the significant influences of large-scale climate indices on extreme precipitation.In particular,the NAO,NPO,SO,and AMO remained as covariates and significantly influenced the variations in the extreme precipitation regime.Our findings have important reference significance for gaining an in-depth understanding of the driving mechanism of the non-stationary behavior of extreme precipitation and enable advanced predictions of rainstorm risks.展开更多
Based on the analysis of three influencing factors on the air material supply center location, the location model of air material supply center was established. By solving the model, the rational supply center of air ...Based on the analysis of three influencing factors on the air material supply center location, the location model of air material supply center was established. By solving the model, the rational supply center of air materials was also determined.展开更多
To expedite the large-scale deployment of driverless taxis and advance the autonomous driving industry,research on the location of integrated parking and charging facilities for driverless taxis has emerged as a signi...To expedite the large-scale deployment of driverless taxis and advance the autonomous driving industry,research on the location of integrated parking and charging facilities for driverless taxis has emerged as a significant issue in urban traffic.This study employs a progressive"preliminary selection-screening-optimal selection"approach for site selec-tion.First,the preliminary selection of parking sites is conducted by clustering various point-of-interest types.Subsequently,a multi-objective site selection model is developed to maximize the coverage of demand points,minimize construction costs,address the lar-gest population demands,and minimize the distance between demand points and candi-date sites.The non-dominated sorting genetic algorithmⅡ(NSGA-Ⅱ)is adopted to obtain several Pareto optimal solutions.The evaluation indexes are selected according to opera-tors,users,and the public transport system to estimate the Pareto optimal solutions,and then the final location solution can be obtained.The calculation methods for several key parameters are improved during the modeling process.Location potential and location influence coefficient are selected to adjust the number of driverless taxi parking spaces.Additionally,isochrones drawn based on the actual road network and path planning repre-sent the service range of candidate points.Meanwhile,distance based on actual road net-work rather than Euclidean distance is introduced to calculate the distance between candidate points.Finally,a case study shows that the method proposed in this study could reduce the total initial travel time to reach the demand points by 64%,which is indepen-dent of operational scheduling.展开更多
Genital size is a crucial index for the assessment of male sexual development, as abnormal penile or testicular size may be the earliest visible clinical manifestation of some diseases. However, there is a lack of dat...Genital size is a crucial index for the assessment of male sexual development, as abnormal penile or testicular size may be the earliest visible clinical manifestation of some diseases. However, there is a lack of data regarding penile and testicular size measurements for Chinese boys at all stages of childhood and puberty. This cross-sectional study aimed to develop appropriate growth curves and charts for male external genitalia among children and adolescents aged 0-17 years in Chongqing, China. A total of 2974 boys were enrolled in the present study. Penile length was measured using a rigid ruler, penile diameter was measured using a pachymeter, and testicular volume was determined using a Prader orchidometer. Age-specific percentile curves for penile length, penile diameter, and testicular volume were drawn using the generalized additive models for location, scale, and shape. Very similar growth curves were found for both penile length and penile diameter. Both of them gradually rose to 10 years of age and then sharply increased from 11 to 15 years of age. However, testicular volume changed little before the age of 10 years. This study contributes to the literature covering age-specific growth curve and charts about male external genitalia in Chinese children and adolescents. These age-related values are valuable in evaluating the growth and development status of male external genitalia and could be helpful in diagnosing genital disorders.展开更多
To overcome the drawback of a short operation range and low-resolution of a passive location system using a civil communication signal, the new idea that utilizes code division multiple access （CDMA） signal and repe...To overcome the drawback of a short operation range and low-resolution of a passive location system using a civil communication signal, the new idea that utilizes code division multiple access （CDMA） signal and repeater is disposed off. First, the CDMA passive location model and observation function are given, and the error source and error range are analyzed. Subsequently, the CDMA passive location algorithm in a repeater environment is described and simulated. The simulation result shows that the algorithm can provide the location value with high accuracy.展开更多
Biomimetic scaffolds provide a suitable growth environment for tissue engineering and demonstrate good potential for application in biomedical fields.Different-sized copolymerized biomimetic scaffolds degrade differen...Biomimetic scaffolds provide a suitable growth environment for tissue engineering and demonstrate good potential for application in biomedical fields.Different-sized copolymerized biomimetic scaffolds degrade differently,and the degradation rate is affected by the copolymerization ratio.The study of the degradation property is the foundational research necessary for realizing individualized biomimetic scaffold design.The degradation performance of polyesters with different copolymerization ratios has been widely reported;however,the modeling of this performance has been rarely reported.In this research,the degradation of copolymers was studied with multi-scale modeling,in which the copolymers were dispersed in a cellular manner,the chain break time was simulated,and the chain selection was based on the Monte Carlo(MC)algorithm.The probability model of the copolymer's chain break position was established as a//roulette,/model,whose probability values were estimated by the calculation of the potential energy difference at different chain break positions by molecular dynamics that determined the position of chain shear,thereby fully realizing the simulation of the chain micro-break process.The diffusion of the oligomers was then calculated using the macro diffusion equation,and the degradation process of the copolymer was simulated by three-scale coupling calculations.The calculation results were in good agreement with the experimental data,demonstrating the effectiveness of the proposed method.展开更多
Wax deposition in pipelines leads to pressure drop,reduced effective cross-sectional area,and blockages.Although mathematical models and experimental loops were used to model wax precipitation on pipeline surfaces,its...Wax deposition in pipelines leads to pressure drop,reduced effective cross-sectional area,and blockages.Although mathematical models and experimental loops were used to model wax precipitation on pipeline surfaces,its prediction at molecular levels is not fully recognized.Molecular dynamics is another powerful approach that can predict wax precipitation at the molecular level.This paper uses molecular dynamics simulations with the adsorption locator model found in Material Studio Software to investigate the adsorption behaviors of Icosane-C20H42,Docosane-C22H46,and Tetracosane-C24H50 paraffin waxes on the Fe,FeO,and Fe2O3 pipeline internal surfaces.Modeling is performed by varying temperature values and validated with experimental data.It was found that as the temperature altered,the adsorption energies,probability energy distribution and adsorption density field on the surfaces also changed;on the other hand,the energetic analysis results showed adsorption energies increase with carbon numbers increase due to its larger surface contacting areas and lower aspect ratio,which resulted in stronger interaction with the surfaces.Further,paraffin waxes showed to adsorb easily on Fe surfaces than oxide surfaces.At temperatures below Wax Appearance Temperature(WAT)on both simulations and experiments showed wax deposition.The lower adsorption energy capacity observed on the Fe2O3 pipeline surface confirms it's vitality and suitability for crude oil transportation pipelines surface lining material.展开更多
基金This work is supported by the National Natural Science Foundation of China(grant number 41301517,41271401,41329001,41401524,1416509,and 1535031)the National Key Research and Development Program(grant number 2016YFB0502204)+3 种基金the Fundamental Research Funds for the Central Universities(grant number 413000010)National Science and Technology Support Plan,the National Key Technology R&D Program(grant number 2012BAH35B03)Guangxi Natural Science Foundation(grant number 2015GXNSFBA139191)Scientific Project of Guangxi Education Department(grant number KY2015YB189).
文摘In the big data era,robust solutions are obliged to be proposed to integrate and represent data from different formats and with different contents to assist the decision-making.Current cartographic and geographic information systems have limited capabilities for solving these problems.This paper describes an automatic and comprehensive system that conducts data fusion from all potentially related sources.In this system,a new Semantic Location Model(SemLM)is established to present the semantic concepts and location feature and demonstrate how locations are interrelated.In the SemLM,various types of location descriptors in different application scenarios can be analyzed and understood.Additionally,considering the challenges involved in data-intensive computation and visualization,this paper implements a Place-based Pan-Information System(P2S)as an innovative 4D system that dynamically associates and visualizes place-based information,using public security as the case study.
基金supported by the National Natural Science Foundation of China (Grant No.52174065)the National Natural Science Foundation of China (Grant No.52304071)+1 种基金China University of Petroleum,Beijing (Grant No.ZX20220040)MOE Key Laboratory of Petroleum Engineering (China University of Petroleum,No.2462024PTJS002)。
文摘The carbon emissions and cost during the construction phase are significant contributors to the oilfield lifecycle.As oilfields enter the late stage,the adaptability of facilities decreases.To achieve sustainable development,oilfield reconstruction was usually conducted in discrete rather than continuous space.Motivated by economic and sustainability goals,a 3-phase heuristic model for oilfield reconstruction was developed to mine potential locations in continuous space.In phase 1,considering the process characteristics of the oil and gas gathering system,potential locations were mined in continuous space.In phase 2,incorporating comprehensive reconstruction measures,a reconstruction model was established in discrete space.In phase 3,the topology was further adjusted in continuous space.Subsequently,the model was transformed into a single-objective mixed integer linear programming model using the augmented ε-constraint method.Numerical experiments revealed that the small number of potential locations could effectively reduce the reconstruction cost,and the quality of potential locations mined in phase 1 surpassed those generated in random or grid form.Case studies showed that cost and carbon emissions for a new block were reduced by up to 10.45% and 7.21 %,respectively.These reductions were because the potential locations mined in 1P reduced the number of metering stations,and 3P adjusted the locations of metering stations in continuous space to shorten the pipeline length.For an old oilfield,the load and connection ratios of the old metering station increased to 89.7% and 94.9%,respectively,enhancing operation efficiency.Meanwhile,recycling facilitated the diversification of reconstruction measures and yielded a profit of 582,573 ¥,constituting 5.56% of the total cost.This study adopted comprehensive reconstruction measures and tapped into potential reductions in cost and carbon emissions for oilfield reconstruction,offering valuable insights for future oilfield design and construction.
基金This work was funded by the Economic and Social Research Council(ESRC)in the United Kingdom[grant number 1477365].
文摘Smart card-automated fare collection systems now routinely record large volumes of data comprising the origins and destinations of travelers.Processing and analyzing these data open new opportunities in urban modeling and travel behavior research.This study seeks to develop an accurate framework for the study of urban mobility from smart card data by developing a heuristic primary location model to identify the home and work locations.The model uses journey counts as an indicator of usage regularity,visit-frequency to identify activity locations for regular commuters,and stay-time for the classification of work and home locations and activities.London is taken as a case study,and the model results were validated against survey data from the London Travel Demand Survey and volunteer survey.Results demonstrate that the proposed model is able to detect meaningful home and work places with high precision.This study offers a new and cost-effective approach to travel behavior and demand research.
基金Supported by the National Natural Science Foundation of China(11261025,11201412)the Natural Science Foundation of Yunnan Province(2011FB016)the Program for Middle-aged Backbone Teacher,Yunnan University
文摘Joint location and scale models of the skew-normal distribution provide useful ex- tension for joint mean and variance models of the normal distribution when the data set under consideration involves asymmetric outcomes. This paper focuses on the maximum likelihood estimation of joint location and scale models of the skew-normal distribution. The proposed procedure can simultaneously estimate parameters in the location model and the scale model. Simulation studies and a real example are used to illustrate the proposed methodologies.
基金Supported by the National Natural Science Foundation of China(11861041).
文摘Although there are many papers on variable selection methods based on mean model in the nite mixture of regression models,little work has been done on how to select signi cant explanatory variables in the modeling of the variance parameter.In this paper,we propose and study a novel class of models:a skew-normal mixture of joint location and scale models to analyze the heteroscedastic skew-normal data coming from a heterogeneous population.The problem of variable selection for the proposed models is considered.In particular,a modi ed Expectation-Maximization(EM)algorithm for estimating the model parameters is developed.The consistency and the oracle property of the penalized estimators is established.Simulation studies are conducted to investigate the nite sample performance of the proposed methodolo-gies.An example is illustrated by the proposed methodologies.
基金Project supported by the Grants-in-Aid for Scientific Research of Japan (No. 16206056)the Scientific Research Foundation for Talent Introduction (No. 113201-811132)
文摘Two experimental tests of three-storied reinforced concrete structural walls having large openings were performed.Based on an original macro model,a multiple modified macro-model was proposed to develop a simple method to design a reinforced concrete structural wall with large openings and various opening locations.The interaction between reinforcement ties and concrete struts formed along the perimeter of openings was neglected in the original model.However,the strut-and-tie node was proposed to take account of such interaction in the proposed model.The predicted behavior of two specimens using such a proposed model was compared with the experimental results.It is shown that the behavior of structural walls with large openings could be modeled well using the proposed model.Moreover,the study indicates that the proposed model is applicable even in cases of multi-story structural walls having large openings and various opening locations.
基金funded by the Yinshanbeilu Grassland Eco-hydrology National Observation and Research Station,China Institute of Water Resources and Hydropower Research(YSS202105)the National Natural Science Foundation of China(52269005)+3 种基金the Inner Mongolia Science and Technology Plan Project(2022YFSH0105)the Central Guidance for Local Science and Technology Development Fund Projects(2024ZY0002)the Inner Mongolia Autonomous Region University Youth Science and Technology Talent Project(NJYT 22037)the Inner Mongolia Agricultural University Young Teachers'Scientific Research Ability Improvement Project(BR220104).
文摘Recent years have witnessed increasingly frequent extreme precipitation events,especially in desert steppes in the semi-arid and arid transition zone.Focusing on a desert steppe in western-central Inner Mongolia Autonomous Region,China,this study aimed to determine the principle time-varying pattern of extreme precipitation and its dominant climate forcings during the period 1988-2017.Based on the generalized additive models for location,scale,and shape(GAMLSS)modeling framework,we developed the best time-dependent models for the extreme precipitation series at nine stations,as well as the optimized non-stationary models with large-scale climate indices(including the North Atlantic Oscillation(NAO),Atlantic Multidecadal Oscillation(AMO),Southern Oscillation(SO),Pacific Decadal Oscillation(PDO),Arctic Oscillation(AO),and North Pacific Oscillation(NPO))as covariates.The results indicated that extreme precipitation remained stationary at more than half of the stations(Hailisu,Wuyuan,Dengkou,Hanggin Rear Banner,Urad Front Banner,and Yikewusu),while linear and non-linear time-varying patterns were quantitatively identified at the other stations(Urad Middle Banner,Linhe,and Wuhai).These non-stationary behaviors of extreme precipitation were mainly reflected in the mean value of extreme precipitation.The optimized non-stationary models performed best,indicating the significant influences of large-scale climate indices on extreme precipitation.In particular,the NAO,NPO,SO,and AMO remained as covariates and significantly influenced the variations in the extreme precipitation regime.Our findings have important reference significance for gaining an in-depth understanding of the driving mechanism of the non-stationary behavior of extreme precipitation and enable advanced predictions of rainstorm risks.
文摘Based on the analysis of three influencing factors on the air material supply center location, the location model of air material supply center was established. By solving the model, the rational supply center of air materials was also determined.
基金supported by the Natural Science Foundation of Hubei Province(No.2024AFB826)the National Natural Science Foundation of China(No.52472329)the Research Project of Philosophy and Social Sciences of Hubei Provincial Education Department(No.22Y030).
文摘To expedite the large-scale deployment of driverless taxis and advance the autonomous driving industry,research on the location of integrated parking and charging facilities for driverless taxis has emerged as a significant issue in urban traffic.This study employs a progressive"preliminary selection-screening-optimal selection"approach for site selec-tion.First,the preliminary selection of parking sites is conducted by clustering various point-of-interest types.Subsequently,a multi-objective site selection model is developed to maximize the coverage of demand points,minimize construction costs,address the lar-gest population demands,and minimize the distance between demand points and candi-date sites.The non-dominated sorting genetic algorithmⅡ(NSGA-Ⅱ)is adopted to obtain several Pareto optimal solutions.The evaluation indexes are selected according to opera-tors,users,and the public transport system to estimate the Pareto optimal solutions,and then the final location solution can be obtained.The calculation methods for several key parameters are improved during the modeling process.Location potential and location influence coefficient are selected to adjust the number of driverless taxi parking spaces.Additionally,isochrones drawn based on the actual road network and path planning repre-sent the service range of candidate points.Meanwhile,distance based on actual road net-work rather than Euclidean distance is introduced to calculate the distance between candidate points.Finally,a case study shows that the method proposed in this study could reduce the total initial travel time to reach the demand points by 64%,which is indepen-dent of operational scheduling.
文摘Genital size is a crucial index for the assessment of male sexual development, as abnormal penile or testicular size may be the earliest visible clinical manifestation of some diseases. However, there is a lack of data regarding penile and testicular size measurements for Chinese boys at all stages of childhood and puberty. This cross-sectional study aimed to develop appropriate growth curves and charts for male external genitalia among children and adolescents aged 0-17 years in Chongqing, China. A total of 2974 boys were enrolled in the present study. Penile length was measured using a rigid ruler, penile diameter was measured using a pachymeter, and testicular volume was determined using a Prader orchidometer. Age-specific percentile curves for penile length, penile diameter, and testicular volume were drawn using the generalized additive models for location, scale, and shape. Very similar growth curves were found for both penile length and penile diameter. Both of them gradually rose to 10 years of age and then sharply increased from 11 to 15 years of age. However, testicular volume changed little before the age of 10 years. This study contributes to the literature covering age-specific growth curve and charts about male external genitalia in Chinese children and adolescents. These age-related values are valuable in evaluating the growth and development status of male external genitalia and could be helpful in diagnosing genital disorders.
基金the Key Project of Ministry of Education (207097)Education Natural Science Foundation Project of CQCSTC (2006BB2376)
文摘To overcome the drawback of a short operation range and low-resolution of a passive location system using a civil communication signal, the new idea that utilizes code division multiple access （CDMA） signal and repeater is disposed off. First, the CDMA passive location model and observation function are given, and the error source and error range are analyzed. Subsequently, the CDMA passive location algorithm in a repeater environment is described and simulated. The simulation result shows that the algorithm can provide the location value with high accuracy.
基金This paper is sponsored by the National Study Abroad Fund of China and supported by The National Key Research and Development Program of China(2017YFB1002304).
文摘Biomimetic scaffolds provide a suitable growth environment for tissue engineering and demonstrate good potential for application in biomedical fields.Different-sized copolymerized biomimetic scaffolds degrade differently,and the degradation rate is affected by the copolymerization ratio.The study of the degradation property is the foundational research necessary for realizing individualized biomimetic scaffold design.The degradation performance of polyesters with different copolymerization ratios has been widely reported;however,the modeling of this performance has been rarely reported.In this research,the degradation of copolymers was studied with multi-scale modeling,in which the copolymers were dispersed in a cellular manner,the chain break time was simulated,and the chain selection was based on the Monte Carlo(MC)algorithm.The probability model of the copolymer's chain break position was established as a//roulette,/model,whose probability values were estimated by the calculation of the potential energy difference at different chain break positions by molecular dynamics that determined the position of chain shear,thereby fully realizing the simulation of the chain micro-break process.The diffusion of the oligomers was then calculated using the macro diffusion equation,and the degradation process of the copolymer was simulated by three-scale coupling calculations.The calculation results were in good agreement with the experimental data,demonstrating the effectiveness of the proposed method.
基金This study was funded by China National Natural Science Foundation[Grant number 51704319 and 51574274].
文摘Wax deposition in pipelines leads to pressure drop,reduced effective cross-sectional area,and blockages.Although mathematical models and experimental loops were used to model wax precipitation on pipeline surfaces,its prediction at molecular levels is not fully recognized.Molecular dynamics is another powerful approach that can predict wax precipitation at the molecular level.This paper uses molecular dynamics simulations with the adsorption locator model found in Material Studio Software to investigate the adsorption behaviors of Icosane-C20H42,Docosane-C22H46,and Tetracosane-C24H50 paraffin waxes on the Fe,FeO,and Fe2O3 pipeline internal surfaces.Modeling is performed by varying temperature values and validated with experimental data.It was found that as the temperature altered,the adsorption energies,probability energy distribution and adsorption density field on the surfaces also changed;on the other hand,the energetic analysis results showed adsorption energies increase with carbon numbers increase due to its larger surface contacting areas and lower aspect ratio,which resulted in stronger interaction with the surfaces.Further,paraffin waxes showed to adsorb easily on Fe surfaces than oxide surfaces.At temperatures below Wax Appearance Temperature(WAT)on both simulations and experiments showed wax deposition.The lower adsorption energy capacity observed on the Fe2O3 pipeline surface confirms it's vitality and suitability for crude oil transportation pipelines surface lining material.
