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A “Sequential Design of Simulations” approach for exploiting and calibrating discrete element simulations

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 6,   Pages 874-885 doi: 10.1007/s11705-021-2131-1

Abstract: It is found that simulations and experiments showed excellent agreement under a variety of consolidationconditions, which verifies the advantages and feasibility of using the proposed “Sequential Design of Simulations

Keywords： discrete element method     cohesive materials     parameter calibration     ring shear cell     design of experiments    

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Mean wind load induced incompatibility in nonlinear aeroelastic simulations of bridge spans

Zhitian ZHANG

Frontiers of Structural and Civil Engineering 2019, Volume 13, Issue 3,   Pages 605-617 doi: 10.1007/s11709-018-0499-x

Abstract: Mean wind response induced incompatibility and nonlinearity in bridge aerodynamics is discussed, where the mean wind and aeroelastic loads are applied simultaneously in time domain. A kind of incompatibility is found during the simultaneous simulation of the mean wind and aeroelastic loads, which leads to incorrect mean wind structural responses. It is found that the mathematic expectations (or limiting characteristics) of the aeroelastic models are fundamental to this kind of incompatibility. In this paper, two aeroelastic models are presented and discussed, one of indicial-function-denoted (IF-denoted) and another of rational-function-denoted (RF-denoted). It is shown that, in cases of low wind speeds, the IF-denoted model reflects correctly the mean wind load properties, and results in correct mean structural responses; in contrast, the RF-denoted model leads to incorrect mean responses due to its nonphysical mean properties. At very high wind speeds, however, even the IF-denoted model can lead to significant deviation from the correct response due to steady aerodynamic nonlinearity. To solve the incompatibility at high wind speeds, a methodology of subtraction of pseudo-steady effects from the aeroelastic model is put forward in this work. Finally, with the method presented, aeroelastic nonlinearity resulted from the mean wind response is investigated at both moderate and high wind speeds.

Keywords： bridge     aerodynamics     nonlinear     aeroelastic model     Pseudo-steady     mean wind loads    

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Molecular level simulations on multi-component systems —a morphology prediction method

C. SCHMIDT, J. ULRICH

Frontiers of Chemical Science and Engineering 2013, Volume 7, Issue 1,   Pages 49-54 doi: 10.1007/s11705-013-1307-8

Abstract: The crystal morphology grown from a solution composed of an organic solvent, solute and additive can be predicted reliably by a computational method. Modeling the supersaturated solution as liquid phase is achieved by employing commercial software. The molecular composition of this solution is a required input parameter. The face specific diffusion coefficient of the solid (crystal surface) and liquid (solution) system is determined using the molecular dynamics procedure. The obtained diffusion coefficient is related to the specific face growth rate via the attachment energy of the pure morphology. The significant improvements are achieved in the morphology prediction because the investigation on the face growth rates in a complex growth environment (as multi-component solutions with additives) can be carried out based on the diffusion coefficients.

Keywords： crystallization     morphology     molecular dynamics     solution    

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machine learning models to explore the solution space of large nonlinear systems underlying flowsheet simulations

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 183-197 doi: 10.1007/s11705-021-2073-7

Abstract: Flowsheet simulations of chemical processes on an industrial scale require the solution of large systems

Keywords： machine learning     flowsheet simulations     constraints     exploration    

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Kinetic Monte Carlo simulations of plasma-surface reactions on heterogeneous surfaces

Daniil Marinov

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 4,   Pages 815-822 doi: 10.1007/s11705-019-1837-9

Abstract: Reactions of atoms and molecules on chamber walls in contact with low temperature plasmas are important in various technological applications. Plasma-surface interactions are complex and relatively poorly understood. Experiments performed over the last decade by several groups prove that interactions of reactive species with relevant plasma-facing materials are characterized by distributions of adsorption energy and reactivity. In this paper, we develop a kinetic Monte Carlo (KMC) model that can effectively handle chemical kinetics on such heterogenous surfaces. Using this model, we analyse published adsorption-desorption kinetics of chlorine molecules and recombination of oxygen atoms on rotating substrates as a test case for the KMC model.

Keywords： plasma-surface interaction     kinetic Monte Carlo     plasma nano technology    

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Atomistic simulations of plasma catalytic processes

Erik C. Neyts

Frontiers of Chemical Science and Engineering 2018, Volume 12, Issue 1,   Pages 145-154 doi: 10.1007/s11705-017-1674-7

Abstract: experimental research is already being carried out to gain this understanding, only recently the first simulationsIn this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes

Keywords： atomic scale simulation     plasma-catalyst    

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Latest progress in numerical simulations on multiphase flow and thermodynamics in production of natural

Lin ZUO, Lixia SUN, Changfu YOU

Frontiers in Energy 2009, Volume 3, Issue 2,   Pages 152-159 doi: 10.1007/s11708-009-0017-x

Abstract: Natural gas hydrates are promising potential alternative energy resources. Some studies on the multiphase flow and thermodynamics have been conducted to investigate the feasibility of gas production from hydrate dissociation. The methods for natural gas production are analyzed and several models describing the dissociation process are listed and compared. Two prevailing models, one for depressurization and the other for thermal stimulation, are discussed in detail. A comprehensive numerical method considering the multiphase flow and thermodynamics of gas production from various hydrate-bearing reservoirs is required to better understand the dissociation process of natural gas hydrate, which would be of great benefit to its future exploration and exploitation.

Keywords： numerical simulation     natural gas hydrate     dissociation     thermodynamics     multiphase flow    

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Finite element simulations of sheet metal forming under complex strain paths

CHEN Wei, YANG Jichang, WU Xiaofeng, LU Dun, GUO Weigang

Frontiers of Mechanical Engineering 2007, Volume 2, Issue 4,   Pages 399-403 doi: 10.1007/s11465-007-0069-8

Abstract: Fracture is a common defect in sheet metal forming and it is essentially caused by tensile instability. This paper analyzes some experiments and theories for building forming limit diagrams of sheet metal and points out the advantages and disadvantages of current experiments and theories. According to this, a method that integrates the finite element simulation and experiment was used to research the forming limit diagrams of the sheet metal under complex strain paths. Taking the rear hanger that undergoes twice stamping as an example, the strain paths of the dangerous point of the rear hanger is investigated. Finally, the forming method of the rear hanger is confirmed. Results indicate that finite element method (FEM) can achieve the complex strain paths and different strain paths will have great impacts on the result of the sheet metal forming.

Keywords： dangerous     forming method     different     hanger     forming    

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Improving simulations of sulfate aerosols during winter haze over Northern China: the impacts of heterogeneous

Meng Gao,Gregory R. Carmichael,Yuesi Wang,Dongsheng Ji,Zirui Liu,Zifa Wang

Frontiers of Environmental Science & Engineering 2016, Volume 10, Issue 5, doi: 10.1007/s11783-016-0878-2

Abstract: sulfate concentrations, but adding heterogeneous oxidation of dissolved SO by NO substantially improve simulations

Keywords： Sulfate aerosols     Winter haze     WRF-Chem     Northern China    

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Burnett simulations of gas flow and heat transfer in microchannels

Fubing BAO, Jianzhong LIN

Frontiers of Mechanical Engineering 2009, Volume 4, Issue 3,   Pages 252-263 doi: 10.1007/s11465-009-0037-6

Abstract: In micro- and nanoscale gas flows, the flow falls into the transition flow regime. There are not enough molecule collisions and the gas deviates from the equilibrium. The Navier-Stokes equations fail to describe the gas flow in this regime. The direct simulation Monte Carlo method converges slowly and requires lots of computational time. As a result, the high-order Burnett equations are used to study the gas flow and heat transfer characteristics in micro- and nanoscale gas flows in this paper. The Burnett equations are first reviewed, and the augmented Burnett equations with high-order slip boundary conditions are then used to model the gas flow and heat transfer in Couette and Poiseuille flows in the transition regime.

Keywords： micro- and nanoscale gas flow     slip-transition flow regime     Burnett equations     numerical simulation    

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A metadata model for collaborative experiments and simulations in earthquake engineering

Jean-Pierre BARDET, Nazila MOKARRAM, Fang LIU

Frontiers of Structural and Civil Engineering 2010, Volume 4, Issue 2,   Pages 133-153 doi: 10.1007/s11709-010-0036-z

Abstract: projects in earthquake engineering yield a very large amount of complex data from experiments and computer simulations

Keywords： metadata     data     documentation     experiment     simulation    

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Fatigue crack growth simulations of 3-D linear elastic cracks under thermal load by XFEM

Himanshu PATHAK,Akhilendra SINGH,I.V. SINGH,S. K. YADAV

Frontiers of Structural and Civil Engineering 2015, Volume 9, Issue 4,   Pages 359-382 doi: 10.1007/s11709-015-0304-z

Abstract: This paper deals with the fatigue crack growth simulations of three-dimensional linear elastic cracks

Keywords： 3-D cracks     fatigue life     Paris law     thermal load     XFEM    

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Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ protein

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 2, doi: 10.1007/s11783-023-1615-2

Abstract:

● B[a]P, nicotine and phenanthrene molecules altered the secondary structure of Aβ42.

Keywords： hydrocarbons     Nicotine     toxicology     Aβ42 peptide     Alzheimer’s disease     Molecular dynamics simulations    

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Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation

Pascal Brault, William Chamorro-Coral, Sotheara Chuon, Amaël Caillard, Jean-Marc Bauchire, Stève Baranton, Christophe Coutanceau, Erik Neyts

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 2,   Pages 324-329 doi: 10.1007/s11705-019-1792-5

Abstract: Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters using

Keywords： molecular dynamics     cluster growth     plasma sputtering     nanocatalyst    

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Numerical simulations of morphological changes in barrier islands induced by storm surges and waves using

Soumendra Nath KUIRY, Yan DING, Sam S Y WANG

Frontiers of Structural and Civil Engineering 2014, Volume 8, Issue 1,   Pages 57-68 doi: 10.1007/s11709-014-0235-0

Abstract: In this paper, an advanced explicit finite volume flow model in two-dimensions is presented for simulating supercritical coastal flows and morphological changes in a tidal/coastal inlet and barrier islands due to storm surges and waves. This flow model is coupled with existing wave-action model and sediment transport model. The resulting integrated coastal process model is capable of simulating flows induced by extreme conditions such as waves, surge tides, river flood flows, etc., and morphological changes induced by rapid coastal currents and waves. This developed supercritical flow model is based on the solution of the conservative form of the nonlinear shallow water equations with the effects of the Coriolis force, uneven bathymetry, wind stress, and wave radiation stresses. The forward Euler scheme is used for the unsteady term; and the convective term is discretized using the Godunov-type shock-capturing scheme along with the HLL Riemann solver on non-uniform rectilinear grids. The accuracy of the developed model is investigated by solving an experimental dam-break test case. Barrier island breaching, overflow and overwash due to severe storm attack are simulated and the predicted morphological changes associated to the events are analyzed to investigate the applicability of the model in a coast where all the physical forces are present.

Keywords： coastal inlet     coastal process modeling     supercritical flow     sediment transport     barrier islands    

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Title Author Date Type Operation

A “Sequential Design of Simulations” approach for exploiting and calibrating discrete element simulations

Journal Article

Mean wind load induced incompatibility in nonlinear aeroelastic simulations of bridge spans

Zhitian ZHANG

Journal Article

Molecular level simulations on multi-component systems —a morphology prediction method

C. SCHMIDT, J. ULRICH

Journal Article

machine learning models to explore the solution space of large nonlinear systems underlying flowsheet simulations

Journal Article

Kinetic Monte Carlo simulations of plasma-surface reactions on heterogeneous surfaces

Daniil Marinov

Journal Article

Atomistic simulations of plasma catalytic processes

Erik C. Neyts

Journal Article

Latest progress in numerical simulations on multiphase flow and thermodynamics in production of natural

Lin ZUO, Lixia SUN, Changfu YOU

Journal Article

Finite element simulations of sheet metal forming under complex strain paths

CHEN Wei, YANG Jichang, WU Xiaofeng, LU Dun, GUO Weigang

Journal Article

Improving simulations of sulfate aerosols during winter haze over Northern China: the impacts of heterogeneous

Meng Gao,Gregory R. Carmichael,Yuesi Wang,Dongsheng Ji,Zirui Liu,Zifa Wang

Journal Article

Burnett simulations of gas flow and heat transfer in microchannels

Fubing BAO, Jianzhong LIN

Journal Article

A metadata model for collaborative experiments and simulations in earthquake engineering

Jean-Pierre BARDET, Nazila MOKARRAM, Fang LIU

Journal Article

Fatigue crack growth simulations of 3-D linear elastic cracks under thermal load by XFEM

Himanshu PATHAK,Akhilendra SINGH,I.V. SINGH,S. K. YADAV

Journal Article

Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ protein

Journal Article

Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation

Pascal Brault, William Chamorro-Coral, Sotheara Chuon, Amaël Caillard, Jean-Marc Bauchire, Stève Baranton, Christophe Coutanceau, Erik Neyts

Journal Article

Numerical simulations of morphological changes in barrier islands induced by storm surges and waves using

Soumendra Nath KUIRY, Yan DING, Sam S Y WANG

Journal Article