Hybrid versus global thermostatting in molecular-dynamics simulation of methane-hydrate crystallisation

Molecular-dynamics(MD)simulations have been performed for the growth of a spherical methane-hydrate nano-crystallite,surrounded by a supersaturated water–methane liquid phase,using both a hybrid and globalsystem thermostatting approach.It was found that hybrid thermostatting led to more sluggish growth and the establishment of a radial temperature profile about the spherical hydrate crystallite,in which the growing crystal phase is at a higher temperature than the surrounding liquid phase in the interfacial region,owing to latent-heat dissipation.In addition,Onsager’s-hypothesis fluctuation–dissipation analysis of fluctuations in the number of crystal-state water molecules at the interface shows slower growth.

Effects of charge size on explosives thermal initiation critical temperature under constrained conditions

In order to study the relationship between charge size and thermal initiation critical temperature of explosive in defined conditions,cook-off test about JH explosive was carried out at a heating rate of 1 ℃/min using self-designed cook-off experiment setup based on thermostatic control technology.Numerical simulation was conducted to study the effects of different charge sizes on thermal initiation critical temperature of explosives with FLUENT software.Experiment results show that there is a thermal initiation critical temperature in cook-off bomb.Simulation results show that when the ratio of the length to diameter of explosives grains is a fixed value,the thermal initiation critical temperature of explosives decreases with the increase of the diameter of explosives grains.When the grains diameter of explosives increase up to a certain value,the influence of charge size on thermal initiation critical temperature tends to be weakened.Charge size has no influence on the ignition point of explosives.The ignition point is always in the center of the grain.

FIBER OPTIC TEMPERATURE MEASURING SYSTEM

This paper presents a fiber optic temperature measuring system used for measuring the temperature in many occasions. The system is of reflective type and composed of thermostatic bimetal plate, lever piston framework, optical grating and optical fiber probes. When the temperature changes, the thermostatic bimetal plate deforms. Through lever piston framework, the optical grating produces displacement in the upright direction. Thus the change of the temperature is transformed into the upright displacement of the optical grating. Optical fiber probes are used for detecting the number of streak lines of the optical grating′s displacement depending on the change of temperature. The detected signal can be transmitted to the control center through optical fiber cable up to distance of 1 km. The measurable range of this system reaches 100℃ with accuracy of ±0.2℃.

RENEWAL OF BASIC LAWS AND PRINCIPLES FOR POLAR CONTINUUM THEORIES(Ⅸ)—THERMOMECHANICS

The existing fundamental laws of thermodynamics for micropolar continuum field theories are restudied and their incompleteness is pointed out. New first and second fundamental laws for thermostatics and thermodynamics for micropolar continua are postulated. From them all equilibrium equations and the entropy inequality of thermostatics as well as all balance equations and the entropy rate inequalities are naturally and simultaneously deduced. The comparisons between the new results presented here and the corresponding results demonstrated in existing monographs and textbooks concerning micropolar continuum mechanics are made at any time. It should be emphasized to note that, the problem of why the local balance equation of energy and the local entropy inequality could not be obtained from the existing fundamental laws of thermodynamics for micropolar continua, is believed to be clarified.

CMIP5模式对太阳活动准11年周期激发类拉尼娜型海温的评估

利用24个第五次耦合模式比较计划(Coupled Model Intercomparison Project Phase 5,CMIP5)历史试验资料,本文评估了在太阳年代际尺度准11 a周期变化下能否激发出热带太平洋显著的类拉尼娜型海表温度异常的模拟能力。再分析资料分析结果表明,“自下而上”机制解释了在太阳强迫偏强的年份,热带太平洋更容易呈现出显著的类拉尼娜型海温异常。CMIP5模式的评估结果显示,有2/5的模式可以基本再现再分析资料中太阳强迫影响下的热带东太平洋海温负异常,这些模式分为类拉尼娜组;而另有3/5的模式模拟出了相反的信号,分为类厄尔尼诺组。为了进一步探讨CMIP5模式模拟能力不同的原因,本文分析了“自下而上”机制在模式中的表现。“自下而上”机制可分为蒸发过程和海洋恒温(thermostat)过程。结果表明,模式能否模拟出类拉尼娜型海温响应取决于thermostat过程的强弱,其中类拉尼娜组的thermostat过程更强;而蒸发过程没有起到关键作用。

Optimization modeling method for coal-to-electricity heating load considering differential decisions

Heating by electricity rather than coal is considered one effective way to reduce environmental problems. Thus, the electric heating load is growing rapidly, which may cause undesired problems in distribution grids because of the randomness and dispersed integration of the load. However, the electric heating load may also function as an energy storage system with optimal operational control. Therefore, the optimal modeling of electric heating load characteristics, considering its randomness, is important for grid planning and construction. In this study, the heating loads of distributed residential users in a certain area are modeled based on the Fanger thermal comfort equation and the predicted mean vote thermal comfort index calculation method. Different temperatures are considered while modeling the users' heating loads. The heat load demand curve is estimated according to the time-varying equation of interior temperature. A multi-objective optimization model for the electric heating load with heat energy storage is then studied considering the demand response(DR), which optimizes economy and the comfort index. A fuzzy decision method is proposed, considering the factors influencing DR behavior. Finally, the validity of the proposed model is verified by simulations. The results show that the proposed model performs better than the traditional method.

Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics

Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed for the Langevin equation [J. Chem. Phys. 147, 184104 （2017）] in principle exists in other types of stochastic thermostats as well. The recommended ＂middle＂ scheme [J. Chem. Phys. 147, 034109 （2017）] of the Andersen thermostat is investigated as an example. As shown by both analytic and numerical results, while the real and virtual dynamics cases approach the same plateau of the characteristic correlation time in the high collision frequency limit, the accuracy and efficiency of sampling are relatively insensitive to the value of the collision frequency in a broad range. After we compare the behaviors of the Andersen thermostat to those of Langevin dynamics, a heuristic schematic representation thermostatting processes with molecular is proposed for understanding efficient stochastic dynamics.

Extensive Numerical Tests of Leapfrog Integrator in Middle Thermostat Scheme in Molecular Simulations

Accurate and efficient integration of the equations of motion is indispensable for molecular dynamics(MD)simulations.Despite the massive use of the conventional leapfrog(LF)integrator in modern computational tools within the framework of MD propagation,further development for better performance is still possible.The alternative version of LF in the middle thermostat scheme(LFmiddle)achieves a higher order of accuracy and efficiency and maintains stable dynamics even with the integration time stepsize extended by several folds.In this work,we perform a benchmark test of the two integrators(LF and LF-middle)in extensive conventional and enhanced sampling simulations,aiming at quantifying the time-stepsizeinduced variations of global properties(e.g.,detailed potential energy terms)as well as of local observables(e.g.,free energy changes or bondlengths)in practical simulations of complex systems.The test set is composed of six chemically and biologically relevant systems,including the conformational change of dihedral flipping in the N-methylacetamide and an AT(AdenineThymine)tract,the intra-molecular proton transfer inside malonaldehyde,the binding free energy calculations of benzene and phenol targeting T4 lysozyme L99A,the hydroxyl bond variations in ethaline deep eutectic solvent,and the potential energy of the blue-light using flavin photoreceptor.It is observed that the time-step-induced error is smaller for the LFmiddle scheme.The outperformance of LF-middle over the conventional LF integrator is much more significant for global properties than local observables.Overall,the current work demonstrates that the LF-middle scheme should be preferably applied to obtain accurate thermodynamics in the simulation of practical chemical and biological systems.

Design and Development of New Digital Thermostat

The designed thermostat is based on the microcontroller featuring intelligence, programmable, environmental protection and power saving. The thermostat design is mainly composed of hardware and software design, the hardware includes the power supply circuit, temperature measurement circuit, humidity measurement circuit and backlight circuit; while the software design includes temperature measurement and compensation algorithm, moreover software flowchart is given as well. Finally the power supply circuit is simulated by the software of Pspice and the creative power stealing mode is verified by the simulation results. A target board is stuffed by hand with Pb-free electronic components and used to test hardware and debug software. Since the Pb-free components were used, power stealing mode is designed in hardware and temperature compensation algorithm is accomplished in software, and the thermostat is outstanding with its features of "green" and "power saving".

Numerical distortion and effects of thermostat in molecular dynamics simulations of single-walled carbon nanotubes

In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions characterized by the second Reactive Empirical Bond Order （REBO） potential, and temperature controlled by a certain thermostat, i.e. by separately using the velocity scaling, the Berendsen scheme, the Nose-Hoover scheme, and the generalized Langevin scheme. Results for a （5,5） SWCNT with a length of 24.5 nm show apparent distortions in nanotube configuration, which can further enter into periodic vibrations, except in simulations using the generalized Langevin thermostat, which is ascribed to periodic boundary conditions used in simulation. The periodic boundary conditions may implicitly be applied in the form of an inconsistent constraint along the axis of the nanotube. The combination of the inconsistent constraint with the cumulative errors in calculation causes the distortions of nanotubes. When the generalized Langevin thermostat is applied, inconsistently distributed errors are dispersed by the random forces, and so the distortions and vibrations disappear. This speculation is confirmed by simulation in the case without periodic boundary conditions, where no apparent distortion and vibration occur. It is also revealed that numerically induced distortions and vibrations occur only in simulation of nanotubes with a small diameter and a large length-to-diameter ratio. When MD simulation is applied to a system with a particular geometry, attention should be paid to avoiding the numerical distortion and the result infidelity.

Deep Unity of Classic and Quantum Physics at the Space Thermostat Presence with Technical Applications

The paper demonstrates deep unity of classic and quantum physics at the space thermostat (ST) presence, which fulfilled all space by the temperature T0 = 2.73 K. The ST presents itself the Cosmic Microwave Background (CMB). From the main quantum position we consider the ST/CMB as the wave function carrier (“quantum background”). The paper is devoted to ST/CMB medium the classic conservation laws of mass, momentum and energy. We show the soliton like solutions of our classic model correspond to Schrodinger’s quantum solutions, demonstrate the atom hydrogen specter and other quantum peculiarities. The paper contains typical technical examples classic/ quantum simulation at the ST presence.

Numerical Heat Transfer Modelling for Rapid Impact Assessment of Limiting Thermostat Reliability on Fuel-Oil Burner Pre-Heaters： A Case Study

In this paper, the impact of limiting thermostat on the rupture event occuring in Fuel-Oil burner fuel pre-heaters＇ resistant （heat generating） wires is inspected numerically. Gaseous fuel content in the pipeline has also been issued as a possibility. Heater＇s inner temperature distributions have been simulated by an in-house MATrix LABoratory （MATLAB） script in order to understand the resistant wire exposure to high temperatures by numerous scenarios. It is concluded that the effect of fuel flowrate is not a major effect on the wires＇ fate because of the limiting thermostat co-working. The main difference between the calculations is the effect of thermostat cut off function. The numerical simulations enlightened the dominant effect of thermostat sensing delay, so the overheating event. Intolerable delay results with a quick drop in the thermal efficiency and an increased possibility on wire rupture due to overheating which means a burner malfunction. Referring to the first numerical simulation results, a distributed and reduced heat flux was implemented with the same fluid and thermodynamic properties on a revised pre-heater model with an increased heater plate. The increment, thus the reduction on the heat flux of the ribbon wires has been noted as the key for safe operation.

Energy and Buildings

https://www.sciencedirect.com/journal/energy-and-buildings/vol/212/suppl/C Volume 212,1 April 2020(1)Assessment of the impact of HVAC system configuration and control zoning on thermal comfort and energy efficiency in flexible office spaces,by Jasmin Anika Grtner,Francesco Massa Gray,Thomas Auer,Article 109785Abstract:In office buildings,the space layout usually needs to be repeatedly redesigned in order to meet tenants’requirements during the building’s life cycle.In this study,the effect of a flexible space layout design on thermal comfort and energy demand is investigated in a modern open-plan office space.Using dynamic thermal simulation.

A reinforcement learning approach for thermostat setpoint preference learning

Occupant-centric controls(OcC)is an indoor climate control approach whereby occupant feedback is used in the sequence of operation of building energy systems.While OcC has been used in a wide range of building applications,an OcC category that has received considerable research interest is learning occupants'thermal preferences through their thermostat interactions and adapting temperature setpoints accordingly.Many recent studies used reinforcement learning(RL)as an agent for OcC to optimize energy use and occupant comfort.These studies depended on predicted mean vote(PMV)models or constant comfort ranges to represent comfort,while only few of them used thermostat interactions.This paper addresses this gap by introducing a new off-policy reinforcement learning(RL)algorithm that imitates the occupant behaviour by utilizing unsolicited occupant thermostat overrides.The algorithm is tested with a number of synthetically generated occupant behaviour models implemented via the Python APl of EnergyPlus.The simulation results indicate that the RL algorithm could rapidly learn preferences for all tested occupant behaviour scenarios with minimal exploration events.While substantial energy savings were observed with most occupant scenarios,the impact on the energy savings varied depending on occupants'preferences and thermostat use behaviour stochasticity.

Multifactor roadmap for designing low-power-consumed micro thermoelectric thermostats in a closed-loop integrated 5G optical module

As the core components of fifth-generation(5G)communication technology,optical modules should be consistently miniaturized in size while improving their level of integration.This inevitably leads to a dramatic spike in power consumption and a consequent increase in heat flow density when operating in a confined space.To ensure a successful start-up and operation of 5G optical modules,active cooling and precise temperature control via the Peltier effect in confined space is essential yet challenging.In this work,p-type Bi_(0.5)Sb_(1.5)Te_(3)and n-type Bi_(2)Te_(2.7)Se_(0.3)bulk thermoelectric(TE)materials are used,and a micro thermoelectric thermostat(micro-TET)(device size,2×9.3×1.1mm^(3);leg size,0.4×0.4×0.5mm^(3);number of legs,44)is successfully integrated into a 5G optical module with Quad Small Form Pluggable 28 interface.As a result,the internal temperature of this kind of optical module is always maintained at 45.7°C and the optical power is up to 7.4 dBm.Furthermore,a multifactor design roadmap is created based on a 3D numerical model using the ANSYS finite element method,taking into account the number of legs(N),leg width(W),leg length(L),filling atmosphere,electric contact resistance(Rec),thermal contact resistance(Rtc),ambient temperature(Ta),and the heat generated by the laser source(QL).It facilitates the integrated fabrication of micro-TET,and shows the way to enhance packaging and performance under different operating conditions.According to the roadmap,the micro-TET(2×9.3×1mm^(3),W=0.3 mm,L=0.4 mm,N=68 legs)is fabricated and consumes only 0.89W in cooling mode(Q_(L)=0.7W,T_(a)=80℃)and 0.36Win heating mode(T_(a)=0℃)to maintain the laser temperature of 50℃.This research will hopefully be applied to other microprocessors for precise temperature control and integrated manufacturing.

Three-stage day-ahead scheduling strategy for regional thermostatically controlled load aggregators

Thermostatically controlled loads(TCLs)are regarded as having potential to participate in power grid regulation.This paper proposes a scheduling strategy with three-stage optimization for regional aggregators jointly participating in day-ahead scheduling to support demand response.The first stage is on the profit of aggregators and peak load of the grid.The line loss and voltage deviation of regulation are considered to ensure stable operation of the power grid at the second stage,which guarantees the fairness of the regulation and the comfort of users.A single tempera-ture adjustment strategy is used to control TCLs to maximize the response potential in the third stage.Finally,digital simulation based on the IEEE 33-bus distribution network system proves that the proposed three-stage scheduling strategy can keep the voltage deviation within±5%in different situations.In addition,the Gini coefficient of distribu-tion increases by 20%and the predicted percentage of dissatisfied is 48%lower than those without distribution.

Research on cooling-temperature control strategy of fuel-cell engine test bench

As one of the important ways to utilize hydrogen energy,fuel cells are receiving more and more attention and research from countries and institutions.To meet the practical needs of testing the performance of high-power fuel-cell systems and simulate the actual application environment as much as possible,a fuel-cell system test bench is usually used to test the system performance,in which the cooling-temperature control of the test bench has a great impact on the results of the performance of the fuel-cell system.This paper studies the cooling-temperature control strategy of a 150-kW-class fuel-cell engine test platform,proposes a new test-bench cooling-system structure with a thermostat and heat exchanger as the main heat-dissipation components,and compares and analyzes the impact of coordinated thermostat and heat-exchanger control on the fuel-cell system test performance.The test results show that the control strategy of the coordinated operation of a thermostat and heat exchanger can maintain the steady-state error to within±0.3℃and maintain the temperature variation to within±1.5℃during the loading-condition test,so as to avoid the limitation of system output performance due to excessive cooling-temperature fluctuation and ensure that the fuel-cell engine performance-test process is carried out smoothly and efficiently.

Lean and interpretable digital twins for building energy monitoring - A case study with smart thermostatic radiator valves and gas absorption heat pumps

The transition to low carbon energy systems poses challenges in terms of energy efficiency.In building refur-bishment projects,efficient technologies such as smart controls and heat pumps are increasingly being used as a substitute for conventional technologies with the aim of reducing carbon emissions and determining operational energy and cost savings,together with other benefits.Measured building performance,however,often reveals a significant gap between the predicted energy use(design stage)and actual energy use(operation stage).For this reason,lean and interpretable digital twins are needed for building energy monitoring aimed at persistence of savings and continuous performance improvement.In this research,interpretable regression models are built with data at multiple temporal resolutions(monthly,daily and hourly)and seamlessly integrated with the goal of verifying the performance improvements due to Smart thermostatic radiator valves(TRVs)and gas absorption heat pumps(GAHPs)as well as giving insights on the performance of the building as a whole.Further,as part of modelling research,time of week and temperature(TOWT)approach is reformulated and benchmarked against its original implementation.The case study chosen is Hale Court sheltered housing,located in the city of Portsmouth(UK).This building has been used for the field-testing of innovative technologies such as TRVs and GAHPs within the EU Horizon 2020 project THERMOSS.The results obtained are used to illustrate possible extensions of the use of energy signature modelling,highlighting implications for energy management and innovative building technologies development.

A day-ahead scheduling framework for thermostatically controlled loads with thermal inertia and thermal comfort model

This paper proposes a day-ahead dispatch framework of thermostatically controlled loads(TCLs) for system peak load reduction. The proposed day-ahead scheduling framework estimates the user’s indoor thermal comfort degree through the building thermal inertia modelling. Based on the thermal comfort estimation, a dayahead TCL scheduling model is formulated, which consists of 3 stages: TCL aggregator estimates maximal controllable TCL capacities at each scheduling time interval by solving a optimization model;[ the system operator performs the day-ahead system dispatch to determine the load shedding instruction for each aggregator;and ′the TCL aggregator schedules the ON/OFFcontrol actions of the TCL groups based on the instruction from the system operator. A heuristic based optimization method, history driven differential evolution(HDDE)algorithm, is employed to solve the day-ahead dispatch model of the TCL aggregator side. Simulations are conducted to validate the proposed model.

Day-ahead scheduling of large numbers of thermostatically controlled loads based on equivalent energy storage model

Due to their heat/cool storage characteristics, thermostatically controlled loads(TCLs) play an important role in demand response programmers. However, the modeling of the heat/cool storage characteristic of large numbers of TCLs is not simple. In this paper, the heat exchange power is adopted to calculate the power instead of the average power, and the relationship between the heat exchange power and energy storage is considered to develop an equivalent storage model, based on which the time-varying power constraints and the energy storage constraints are developed to establish the overall day-ahead schedulingmodel. Finally, the proposed scheduling method is verified using the simulation results of a six-bus system.