A physical simulation method with a combination of dynamic displacement and imbibition was established by integrating nuclear magnetic resonance(NMR)and CT scanning.The microscopic production mechanism of tight/shale ...A physical simulation method with a combination of dynamic displacement and imbibition was established by integrating nuclear magnetic resonance(NMR)and CT scanning.The microscopic production mechanism of tight/shale oil in pore throat by dynamic imbibition and the influencing factors on the development effect of dynamic imbibition were analyzed.The dynamic seepage process of fracking-soaking-backflow-production integration was simulated,which reveals the dynamic production characteristics at different development stages and their contribution to enhancing oil recovery(EOR).The seepage of tight/shale reservoirs can be divided into three stages:strong displacement and weak imbibition as oil produced rapidly by displacement from macropores and fractures,weak displacement and strong imbibition as oil produced slowly by reverse imbibition from small pores,and weak displacement and weak imbibition at dynamic equilibrium.The greater displacement pressure results in the higher displacement recovery and the lower imbibition recovery.However,if the displacement pressure is too high,the injected water is easy to break through the front and reduce the recovery degree.The higher the permeability,the greater the imbibition and displacement recovery,the shorter the time of imbibition balance,and the higher the final recovery.The fractures can effectively increase the imbibition contact area between matrix and water,reduce the oil-water seepage resistance,promote the oil-water displacement between matrix and fracture,and improve the oil displacement rate and recovery of the matrix.The soaking after fracturing is beneficial to the imbibition replacement and energy storage of the fluid;also,the effective use of the carrying of the backflow fluid and the displacement in the mining stage is the key to enhancing oil recovery.展开更多
Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(sol...Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice types.The method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to temperature.The atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical methods.The phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical states.These evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.展开更多
Amyloid β-protein(Aβ) and Tau, two common pathogenic proteins associated with Alzheimer’s disease(AD), cross-interact, and thus co-assemble into hybrid aggregates. However, molecular mechanism of the cross-interact...Amyloid β-protein(Aβ) and Tau, two common pathogenic proteins associated with Alzheimer’s disease(AD), cross-interact, and thus co-assemble into hybrid aggregates. However, molecular mechanism of the cross-interactions remains unclear. To explore the issue, docking and molecular dynamics(MD) simulations were coupled to study the cross-interactions between Aβ pentamer and Tau pentamer. Four stable hybrid decamer conformations including double layer, single layer, block, and part-in were obtained by protein-protein docking software HADDOCK 2.2. Then, MD simulations were used to explore the molecular mechanism of cross-interactions between Aβ pentamer and Tau pentamer. The results of MD simulations showed that the part-in structure was the most stable among all the above four representative ones. The binding energy between Aβ and Tau was about-759.77 kJ·mol-1in the part-in structure. Moreover, the part-in conformation would undergo conformational transition, which would improve its hydrophobicity and make the structure more compact. This work offers a structural understanding of cross-interactions between Aβ and Tau linked to AD.展开更多
In 1805, Thomas Young was the first to propose an equation(Young's equation) to predict the value of the equilibrium contact angle of a liquid on a solid. On the basis of our predecessors, we further clarify that ...In 1805, Thomas Young was the first to propose an equation(Young's equation) to predict the value of the equilibrium contact angle of a liquid on a solid. On the basis of our predecessors, we further clarify that the contact angle in Young's equation refers to the super-nano contact angle. Whether the equation is applicable to nanoscale systems remains an open question. Zhu et al. [College Phys. 4 7(1985)] obtained the most simple and convenient approximate formula, known as the Zhu–Qian approximate formula of Young's equation. Here, using molecular dynamics simulation, we test its applicability for nanodrops. Molecular dynamics simulations are performed on argon liquid cylinders placed on a solid surface under a temperature of 90 K, using Lennard–Jones potentials for the interaction between liquid molecules and between a liquid molecule and a solid molecule with the variable coefficient of strength a. Eight values of a between 0.650 and 0.825 are used. By comparison of the super-nano contact angles obtained from molecular dynamics simulation and the Zhu–Qian approximate formula of Young's equation, we find that it is qualitatively applicable for nanoscale systems.展开更多
From a combination of Maxwell’s electromagnetism with Planck’s law and the de Broglie hypothesis, we arrive at quantized photonic wave groups whose constant phase velocity is equal to the speed of light c = ω/k and...From a combination of Maxwell’s electromagnetism with Planck’s law and the de Broglie hypothesis, we arrive at quantized photonic wave groups whose constant phase velocity is equal to the speed of light c = ω/k and to their group velocity dω/dk. When we include special relativity expressed in simplest units, we find that, for particulate matter, the square of rest mass , i.e., angular frequency squared minus wave vector squared. This equation separates into a conservative part and a uniform responsive part. A wave function is derived in manifold rank 4, and from it are derived uncertainties and internal motion. The function solves four anomalies in quantum physics: the point particle with prescribed uncertainties;spooky action at a distance;time dependence that is consistent with the uncertainties;and resonant reduction of the wave packet by localization during measurement. A comparison between contradictory mathematical and physical theories leads to similar empirical conclusions because probability amplitudes express hidden variables. The comparison supplies orthodox postulates that are compared to physical principles that formalize the difference. The method is verified by dual harmonics found in quantized quasi-Bloch waves, where the quantum is physical;not axiomatic.展开更多
This article uses TM images in 1999 and 2006 in Dahua County,selects the driving factors having great impact on urban land use change,and conducts data processing using GIS software.It then uses CLUE-S model to simula...This article uses TM images in 1999 and 2006 in Dahua County,selects the driving factors having great impact on urban land use change,and conducts data processing using GIS software.It then uses CLUE-S model to simulate land use change pattern in 2006,and uses land use map in 2006 to test the simulation results.The results show that the simulation achieves good effect,indicating that we can use CLUE-S model to simulate the future urban land use change in karst areas,to provide scientific decision-making support for sustainable development of land use.展开更多
According to formula we can simulate their driven force and acceleration.The mechanical formula is used to obtain dynamics is used to simulate.The driven force increases when torque increases and tire diameter decreas...According to formula we can simulate their driven force and acceleration.The mechanical formula is used to obtain dynamics is used to simulate.The driven force increases when torque increases and tire diameter decreases.We need torque to increase so this is our plan.Acceleration raises when torque raises and it reduces when its weight raises.With the decreasing of radius of road the centripetal acceleration is increasing in the condition of light vehicle.It is that it decreases sluggishly before 0.35m/s2 then it maintains a steep decline to 0.62m/s2 and at last becomes sluggish again.It is valued that the economical efficiency about consumed fuel under different power.In the time of 0.2hr the fuel inflamer inclines sharply first then turns stable.It is the smallest value.Beyond it the fuel maintains a high value all the time.The discharged pollution gas decreases with the decreasing initial temperature.The low initial temperature is good to fuel gas.Meantime the smallest incline range is 300~350K which explains that it is the most save one.展开更多
Cellular automata modeling techniques and the characteristics of mixed traffic flow were used to derive the 2-dimensional model presented here for simulation of pedestrian’s crossing dynamics. A conception of “stop...Cellular automata modeling techniques and the characteristics of mixed traffic flow were used to derive the 2-dimensional model presented here for simulation of pedestrian’s crossing dynamics. A conception of “stop point” is introduced to deal with traffic obstacles and resolve conflicts among pedestrians or between pedestrians and the other vehicles on the crosswalk. The model can be easily extended, is very efficient for simulation of pedestrian’s crossing dy- namics, can be integrated into traffic simulation software, and has been proved feasible by simulation experiments.展开更多
In this paper, a Si-doped single-walled carbon nanotube （SWCNT） （7,7） and several perfect armchair SWCNTs are investigated using the classical molecular dynamics simulations method. The inter-atomic short-range in...In this paper, a Si-doped single-walled carbon nanotube （SWCNT） （7,7） and several perfect armchair SWCNTs are investigated using the classical molecular dynamics simulations method. The inter-atomic short-range interaction is represented by empirical Tersoff bond order potential. The computational results show that the axial Young＇s modulus of the perfect SWCNTs are in the range of 1.099 ± 0.005 TPa, which is in good agreement with the existing experimental results. From our simulation, the Si-doping decreases the Young＇s modulus of SWCNT, and with the increased strain levels, the effect of Si-doped layer in enhancing the local stress level increases. The Young＇s modulus of armchair SWCNTs are weakly affected by tube radius.展开更多
We present a systematic investigation of the impact of changing the geometry structure of the SPC/E water model by performing a series of molecular dynamic simulations at 1 bar （1 bar = 105 Pa） and 298.15 K. The geo...We present a systematic investigation of the impact of changing the geometry structure of the SPC/E water model by performing a series of molecular dynamic simulations at 1 bar （1 bar = 105 Pa） and 298.15 K. The geometric modification includes altering the H-O-H angle range from 90° to 115° and modifying the O-H length range from 0.90 A to 1.10 A in the SPC/E model. The former is achieved by keeping the dipole moment constant by modifying the O-H length, while in the latter only the O-H length is changed. With the larger bond length and angle, we find that the liquid shows a strong quadrupole interaction and high tetrahedral structure order parameter, resulting in the enhancement of the network structure of the liquid. When the bond length or angle is reduced, the hydrogen bond lifetime and self-diffusion constant decrease due to the weakening of the intermolecular interaction. We find that modifying the water molecular bond length leading to the variation of the intermolecular interaction strength is more intensive than changing the bond angle. Through calculating the average reduced density gradient and thermal fluctuation index, it is found that the scope of vdW interaction with neighbouring water molecules is inversely proportional to the change of the bond length and angle. The effect is mainly due to a significant change of the hydrogen bond network. To study the effect of water models as a solvent whose geometry has been modified, the solutions of ions in different solvent environments are examined by introducing NaCI. During the dissolving process, NaCI ions are ideally dissolved in SPC/E water and bond with natural water more easily than with other solvent models.展开更多
The phenomenon of activity synchronization in biological neural network is considered. Simulation of neurons dynamics in the 6-layer neural network with 110 elements in different regimes： regular spikes, chaotic spik...The phenomenon of activity synchronization in biological neural network is considered. Simulation of neurons dynamics in the 6-layer neural network with 110 elements in different regimes： regular spikes, chaotic spikes, regular and chaotic bursting, etc was performed. Izhykevich＇s phenomenological model that displays different types of activity inherent for real biological neurons was used for simulation. Space-time diagram for the entire network and raster plots for the whole structure and for each layer separately were built for visual inspection of neural network activity synchronization. Synchronization coefficients based on cross-correlation times of action potentials for all neurons pairs were calculated for the whole neural system and for each layer separately.展开更多
In this study, we evaluate the values of lattice thermal conductivity κL of type Ⅱ Ge clathrate （Ge34） and diamond phase Ge crystal （d-Ce） with the equilibrium molecular dynamics （EMD） method and the Slack＇s ...In this study, we evaluate the values of lattice thermal conductivity κL of type Ⅱ Ge clathrate （Ge34） and diamond phase Ge crystal （d-Ce） with the equilibrium molecular dynamics （EMD） method and the Slack＇s equation. The key parameters of the Slack＇s equation are derived from the thermodynamic properties obtained from the lattice dynamics （LD） calculations. The empirical Tersoff＇s potential is used in both EMD and LD simulations. The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values. The predictions of the Slack＇s equation are consistent with the EMD results above 250 K for both Ge34 and d-Ge. In a temperature range of 200-1000 K, the κL value of d-Ge is about several times larger than that of Ge34.展开更多
Aiming to the deficiency of safety management measure,established simulation model about firm's safety management capability(FSMC) based on organizational learning theory.The system dynamics(SD) method was used,in...Aiming to the deficiency of safety management measure,established simulation model about firm's safety management capability(FSMC) based on organizational learning theory.The system dynamics(SD) method was used,in which level and rate system,vari- able equation and system structure flow diagram was concluded.Simulation model was verified from two aspects: first,model's sensitivity to variable was tested from the gross of safety investment and the proportion of safety investment;second,variables dependency was checked up from the correlative variable of FSMC and organizational learning.The feasibility of simulation model is verified though these processes.展开更多
基金Supported by the PetroChina Science and Technology Major Project(2021-117)PetroChina CCUS Major Science and Technology Project(2021ZZ01-03)。
文摘A physical simulation method with a combination of dynamic displacement and imbibition was established by integrating nuclear magnetic resonance(NMR)and CT scanning.The microscopic production mechanism of tight/shale oil in pore throat by dynamic imbibition and the influencing factors on the development effect of dynamic imbibition were analyzed.The dynamic seepage process of fracking-soaking-backflow-production integration was simulated,which reveals the dynamic production characteristics at different development stages and their contribution to enhancing oil recovery(EOR).The seepage of tight/shale reservoirs can be divided into three stages:strong displacement and weak imbibition as oil produced rapidly by displacement from macropores and fractures,weak displacement and strong imbibition as oil produced slowly by reverse imbibition from small pores,and weak displacement and weak imbibition at dynamic equilibrium.The greater displacement pressure results in the higher displacement recovery and the lower imbibition recovery.However,if the displacement pressure is too high,the injected water is easy to break through the front and reduce the recovery degree.The higher the permeability,the greater the imbibition and displacement recovery,the shorter the time of imbibition balance,and the higher the final recovery.The fractures can effectively increase the imbibition contact area between matrix and water,reduce the oil-water seepage resistance,promote the oil-water displacement between matrix and fracture,and improve the oil displacement rate and recovery of the matrix.The soaking after fracturing is beneficial to the imbibition replacement and energy storage of the fluid;also,the effective use of the carrying of the backflow fluid and the displacement in the mining stage is the key to enhancing oil recovery.
基金Project supported by the China Postdoctoral Science Foundation(Grant No.2019M663935XB)the Natural Science Foundation of Shaanxi Province,China(Grant No.2019JQ-261)the National Natural Science Foundation of China(Grant Nos.11802225 and 51878548)
文摘Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice types.The method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to temperature.The atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical methods.The phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical states.These evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.
基金funded by the National Natural Science Foundation of China (21908165 and 21878234)Regional Innovation System Project (21ZYQCSY00050)。
文摘Amyloid β-protein(Aβ) and Tau, two common pathogenic proteins associated with Alzheimer’s disease(AD), cross-interact, and thus co-assemble into hybrid aggregates. However, molecular mechanism of the cross-interactions remains unclear. To explore the issue, docking and molecular dynamics(MD) simulations were coupled to study the cross-interactions between Aβ pentamer and Tau pentamer. Four stable hybrid decamer conformations including double layer, single layer, block, and part-in were obtained by protein-protein docking software HADDOCK 2.2. Then, MD simulations were used to explore the molecular mechanism of cross-interactions between Aβ pentamer and Tau pentamer. The results of MD simulations showed that the part-in structure was the most stable among all the above four representative ones. The binding energy between Aβ and Tau was about-759.77 kJ·mol-1in the part-in structure. Moreover, the part-in conformation would undergo conformational transition, which would improve its hydrophobicity and make the structure more compact. This work offers a structural understanding of cross-interactions between Aβ and Tau linked to AD.
基金Project supported by the National Natural Science Foundation of China(Grant No.11072242)the Key Scientific Studies Program of Hebei Province Higher Education Institute,China(Grant No.ZD2018301)Cangzhou National Science Foundation,China(Grant No.177000001)
文摘In 1805, Thomas Young was the first to propose an equation(Young's equation) to predict the value of the equilibrium contact angle of a liquid on a solid. On the basis of our predecessors, we further clarify that the contact angle in Young's equation refers to the super-nano contact angle. Whether the equation is applicable to nanoscale systems remains an open question. Zhu et al. [College Phys. 4 7(1985)] obtained the most simple and convenient approximate formula, known as the Zhu–Qian approximate formula of Young's equation. Here, using molecular dynamics simulation, we test its applicability for nanodrops. Molecular dynamics simulations are performed on argon liquid cylinders placed on a solid surface under a temperature of 90 K, using Lennard–Jones potentials for the interaction between liquid molecules and between a liquid molecule and a solid molecule with the variable coefficient of strength a. Eight values of a between 0.650 and 0.825 are used. By comparison of the super-nano contact angles obtained from molecular dynamics simulation and the Zhu–Qian approximate formula of Young's equation, we find that it is qualitatively applicable for nanoscale systems.
文摘From a combination of Maxwell’s electromagnetism with Planck’s law and the de Broglie hypothesis, we arrive at quantized photonic wave groups whose constant phase velocity is equal to the speed of light c = ω/k and to their group velocity dω/dk. When we include special relativity expressed in simplest units, we find that, for particulate matter, the square of rest mass , i.e., angular frequency squared minus wave vector squared. This equation separates into a conservative part and a uniform responsive part. A wave function is derived in manifold rank 4, and from it are derived uncertainties and internal motion. The function solves four anomalies in quantum physics: the point particle with prescribed uncertainties;spooky action at a distance;time dependence that is consistent with the uncertainties;and resonant reduction of the wave packet by localization during measurement. A comparison between contradictory mathematical and physical theories leads to similar empirical conclusions because probability amplitudes express hidden variables. The comparison supplies orthodox postulates that are compared to physical principles that formalize the difference. The method is verified by dual harmonics found in quantized quasi-Bloch waves, where the quantum is physical;not axiomatic.
文摘This article uses TM images in 1999 and 2006 in Dahua County,selects the driving factors having great impact on urban land use change,and conducts data processing using GIS software.It then uses CLUE-S model to simulate land use change pattern in 2006,and uses land use map in 2006 to test the simulation results.The results show that the simulation achieves good effect,indicating that we can use CLUE-S model to simulate the future urban land use change in karst areas,to provide scientific decision-making support for sustainable development of land use.
文摘According to formula we can simulate their driven force and acceleration.The mechanical formula is used to obtain dynamics is used to simulate.The driven force increases when torque increases and tire diameter decreases.We need torque to increase so this is our plan.Acceleration raises when torque raises and it reduces when its weight raises.With the decreasing of radius of road the centripetal acceleration is increasing in the condition of light vehicle.It is that it decreases sluggishly before 0.35m/s2 then it maintains a steep decline to 0.62m/s2 and at last becomes sluggish again.It is valued that the economical efficiency about consumed fuel under different power.In the time of 0.2hr the fuel inflamer inclines sharply first then turns stable.It is the smallest value.Beyond it the fuel maintains a high value all the time.The discharged pollution gas decreases with the decreasing initial temperature.The low initial temperature is good to fuel gas.Meantime the smallest incline range is 300~350K which explains that it is the most save one.
文摘Cellular automata modeling techniques and the characteristics of mixed traffic flow were used to derive the 2-dimensional model presented here for simulation of pedestrian’s crossing dynamics. A conception of “stop point” is introduced to deal with traffic obstacles and resolve conflicts among pedestrians or between pedestrians and the other vehicles on the crosswalk. The model can be easily extended, is very efficient for simulation of pedestrian’s crossing dy- namics, can be integrated into traffic simulation software, and has been proved feasible by simulation experiments.
文摘In this paper, a Si-doped single-walled carbon nanotube （SWCNT） （7,7） and several perfect armchair SWCNTs are investigated using the classical molecular dynamics simulations method. The inter-atomic short-range interaction is represented by empirical Tersoff bond order potential. The computational results show that the axial Young＇s modulus of the perfect SWCNTs are in the range of 1.099 ± 0.005 TPa, which is in good agreement with the existing experimental results. From our simulation, the Si-doping decreases the Young＇s modulus of SWCNT, and with the increased strain levels, the effect of Si-doped layer in enhancing the local stress level increases. The Young＇s modulus of armchair SWCNTs are weakly affected by tube radius.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11635003,11025524,and 11161130520)the National Basic Research Program of China(Grant No.2010CB832903)the European Commission’s 7th Framework Programme(Fp7-PEOPLE-2010-IRSES)(Grant Agreement Project No.269131)
文摘We present a systematic investigation of the impact of changing the geometry structure of the SPC/E water model by performing a series of molecular dynamic simulations at 1 bar （1 bar = 105 Pa） and 298.15 K. The geometric modification includes altering the H-O-H angle range from 90° to 115° and modifying the O-H length range from 0.90 A to 1.10 A in the SPC/E model. The former is achieved by keeping the dipole moment constant by modifying the O-H length, while in the latter only the O-H length is changed. With the larger bond length and angle, we find that the liquid shows a strong quadrupole interaction and high tetrahedral structure order parameter, resulting in the enhancement of the network structure of the liquid. When the bond length or angle is reduced, the hydrogen bond lifetime and self-diffusion constant decrease due to the weakening of the intermolecular interaction. We find that modifying the water molecular bond length leading to the variation of the intermolecular interaction strength is more intensive than changing the bond angle. Through calculating the average reduced density gradient and thermal fluctuation index, it is found that the scope of vdW interaction with neighbouring water molecules is inversely proportional to the change of the bond length and angle. The effect is mainly due to a significant change of the hydrogen bond network. To study the effect of water models as a solvent whose geometry has been modified, the solutions of ions in different solvent environments are examined by introducing NaCI. During the dissolving process, NaCI ions are ideally dissolved in SPC/E water and bond with natural water more easily than with other solvent models.
文摘The phenomenon of activity synchronization in biological neural network is considered. Simulation of neurons dynamics in the 6-layer neural network with 110 elements in different regimes： regular spikes, chaotic spikes, regular and chaotic bursting, etc was performed. Izhykevich＇s phenomenological model that displays different types of activity inherent for real biological neurons was used for simulation. Space-time diagram for the entire network and raster plots for the whole structure and for each layer separately were built for visual inspection of neural network activity synchronization. Synchronization coefficients based on cross-correlation times of action potentials for all neurons pairs were calculated for the whole neural system and for each layer separately.
基金supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KJCX2-YW-H20)
文摘In this study, we evaluate the values of lattice thermal conductivity κL of type Ⅱ Ge clathrate （Ge34） and diamond phase Ge crystal （d-Ce） with the equilibrium molecular dynamics （EMD） method and the Slack＇s equation. The key parameters of the Slack＇s equation are derived from the thermodynamic properties obtained from the lattice dynamics （LD） calculations. The empirical Tersoff＇s potential is used in both EMD and LD simulations. The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values. The predictions of the Slack＇s equation are consistent with the EMD results above 250 K for both Ge34 and d-Ge. In a temperature range of 200-1000 K, the κL value of d-Ge is about several times larger than that of Ge34.
基金the State Social Science Fund of China(07BJY080)
文摘Aiming to the deficiency of safety management measure,established simulation model about firm's safety management capability(FSMC) based on organizational learning theory.The system dynamics(SD) method was used,in which level and rate system,vari- able equation and system structure flow diagram was concluded.Simulation model was verified from two aspects: first,model's sensitivity to variable was tested from the gross of safety investment and the proportion of safety investment;second,variables dependency was checked up from the correlative variable of FSMC and organizational learning.The feasibility of simulation model is verified though these processes.
