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

C. SCHMIDT, J. ULRICH

《化学科学与工程前沿（英文）》 2013年第7卷第1期页码 49-54 doi: 10.1007/s11705-013-1307-8

摘要： 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.

关键词： crystallization morphology molecular dynamics solution

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Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from moleculardynamics simulations

《环境科学与工程前沿（英文）》 2023年第17卷第11期 doi: 10.1007/s11783-023-1740-y

摘要：

● MD simulations unveil the transport mechanism for TFP-water mixture through CNTs.

关键词： Fluorinated alcohol Carbon nanotube Molecular simulation Fluorine modified

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styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive moleculardynamics simulations

《结构与土木工程前沿（英文）》 2021年第15卷第5期页码 1261-1276 doi: 10.1007/s11709-021-0761-5

摘要： To reveal the potential influence of styrene-butadiene-styrene (SBS) polymer modification on the anti-aging performance of asphalt, and its mechanism, we explored the aging characteristics of base asphalt and SBS-modified asphalt by reaction force field (ReaxFF) and classical molecular dynamics simulations. The results illustrate that the SBS asphalt is more susceptible to oxidative aging than the base asphalt under oxygen-deficient conditions due to the presence of unsaturated C=C bonds in the SBS polymer. In the case of sufficient oxygen, the SBS polymer inhibits the oxidation of asphalt by restraining the diffusion of asphalt molecules. Compared with the base asphalt, the SBS asphalt exhibits a higher degree of oxidation at the early stage of pavement service and a lower degree of oxidation in the long run. In addition, SBS polymer degrades into small blocks during aging, thus counteracting the hardening of aged asphalt and partially restoring its low-temperature cracking resistance.

关键词： SBS asphalt oxidative aging asphalt hardening ReaxFF molecular dynamics

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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

《化学科学与工程前沿（英文）》 2019年第13卷第2期页码 324-329 doi: 10.1007/s11705-019-1792-5

摘要： Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters using the ReaxFF force field. The resulting nanocluster structures are successfully compared to those of nanoclusters experimentally grown in a gas aggregation source. The PdO structure is quasi-crystalline as revealed by high resolution transmission microscope analysis for experimental PdO nanoclusters. The role of the nanocluster temperature in the molecular dynamics simulated growth is highlighted.

关键词： molecular dynamics cluster growth plasma sputtering nanocatalyst

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

《环境科学与工程前沿（英文）》 2023年第17卷第2期 doi: 10.1007/s11783-023-1615-2

摘要：

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

关键词： Polycyclic aromatic hydrocarbons Nicotine toxicology Aβ₄₂ peptide Alzheimer’s disease Molecular dynamics simulations Environmental pollution

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

《化学科学与工程前沿（英文）》 2022年第16卷第6期页码 874-885 doi: 10.1007/s11705-021-2131-1

摘要： The flow behaviours of cohesive particles in the ring shear test were simulated and examined using discrete element method guided by a design of experiments methodology. A full factorial design was used as a screening design to reveal the effects of material properties of partcles. An augmented design extending the screening design to a response surface design was constructed to establish the relations between macroscopic shear stresses and particle properties. It is found that the powder flow in the shear cell can be classified into four regimes. Shear stress is found to be sensitive to particle friction coefficient, surface energy and Young’s modulus. A considerable fluctuation of shear stress is observed in high friction and low cohesion regime. In high cohesion regime, Young’s modulus appears to have a more significant effect on the shear stress at the point of incipient flow than the shear stress during the pre-shear process. The predictions from response surface designs were validated and compared with shear stresses measured from the Schulze ring shear test. It is found that simulations and experiments showed excellent agreement under a variety of consolidation conditions, which verifies the advantages and feasibility of using the proposed “Sequential Design of Simulations” approach.

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

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Room temperature preparation of hydrazine-linked covalent organic frameworks coated capillaries for separation and determination of polycyclic aromatic hydrocarbons

《化学科学与工程前沿（英文）》 2023年第17卷第5期页码 548-556 doi: 10.1007/s11705-022-2252-1

摘要： Covalent organic frameworks (COFs) have been increasingly used in capillary electrochromatography due to their excellent characteristics. In this work, hydrazine-linked TFPB-DHzDS (TFPB: 1,3,5-tris(4-formylphenyl)benzene; DHzDS: 2,5-bis(3-(ethylthio)propoxy)terephthalohydrazide) was first synthesized by a simpler and easier method at room temperature and introduced into capillary electrochromatography as coating material. The TFPB-DHzDS coated capillaries were prepared by an in-situ growth process at room temperature. After optimizing the coating concentration and experimental conditions of capillary electrochromatography, baseline separation of two groups of polycyclic aromatic hydrocarbons was achieved based on the TFPB-DHzDS coated capillary. And the established method was used successfully to determine PAHs in natural water and soil samples. The spiked recoveries of polycyclic aromatic hydrocarbons in these samples ranged from 90.01% to 111.0%, indicating that the method is reliable and could detect polycyclic aromatic hydrocarbons in natural samples. Finally, molecular simulation was applied to study and visualize the interaction between the analytes and coating COF materials to investigate the molecular level separation mechanism further.

关键词： hydrazine-linked TFPB-DHzDS in-situ growth method open-tubular capillary electrochromatography molecular simulations

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

Zhitian ZHANG

《结构与土木工程前沿（英文）》 2019年第13卷第3期页码 605-617 doi: 10.1007/s11709-018-0499-x

摘要： 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.

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

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聚酰胺反渗透膜中水传递阻力的分子模拟——界面阻力和内部阻力 Article

宋阳, 魏明杰, 徐放, 汪勇

《工程（英文）》 2020年第6卷第5期页码 577-584 doi: 10.1016/j.eng.2020.03.008

摘要：

在分子水平上理解水分子在聚酰胺（PA）反渗透（RO）膜中的传递阻力对于这些膜的设计、制备和应用具有非常重要的指导意义。本文通过分子模拟来计算总传递阻力，并将其分成两部分——内部阻力和界面阻力。内部阻力取决于PA层的厚度，而界面阻力则不然。基于5 nm 厚的PA层的模拟显示界面阻力对总阻力的贡献率很大（> 62%）。然而，现实世界中，对于具有200 nm PA层的RO膜，界面阻力起次要作用，其贡献率低于10%。这表明，当使用典型方法估算RO膜的传递阻力时，存在不准确的风险，因为该方法简单地将5 nm厚的PA层的总阻力进行倍增，使得界面阻力被错误放大。此外，界面阻力和内部阻力均取决于PA层的化学性质。我们的模拟显示，减少PA层中剩余羧基的数量会导致内部阻力降低，因此，可以在不牺牲离子截留的情况下改善水的渗透性，这与实验结果高度吻合。

关键词：传递阻力反渗透非平衡分子动力学水分子亲水性建模

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

《化学科学与工程前沿（英文）》 2022年第16卷第2期页码 183-197 doi: 10.1007/s11705-021-2073-7

摘要： Flowsheet simulations of chemical processes on an industrial scale require the solution of large systems of nonlinear equations, so that solvability becomes a practical issue. Additional constraints from technical, economic, environmental, and safety considerations may further limit the feasible solution space beyond the convergence requirement. A priori, the design variable domains for which a simulation converges and fulfills the imposed constraints are usually unknown and it can become very time-consuming to distinguish feasible from infeasible design variable choices by simply running the simulation for each choice. To support the exploration of the design variable space for such scenarios, an adaptive sampling technique based on machine learning models has recently been proposed. However, that approach only considers the exploration of the convergent domain and ignores additional constraints. In this paper, we present an improvement which particularly takes the fulfillment of constraints into account. We successfully apply the proposed algorithm to a toy example in up to 20 dimensions and to an industrially relevant flowsheet simulation.

关键词： machine learning flowsheet simulations constraints exploration

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

Daniil Marinov

《化学科学与工程前沿（英文）》 2019年第13卷第4期页码 815-822 doi: 10.1007/s11705-019-1837-9

摘要： 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.

关键词： plasma-surface interaction kinetic Monte Carlo plasma nano technology

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Atomistic simulations of plasma catalytic processes

Erik C. Neyts

《化学科学与工程前沿（英文）》 2018年第12卷第1期页码 145-154 doi: 10.1007/s11705-017-1674-7

摘要： There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.

关键词： 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

《能源前沿（英文）》 2009年第3卷第2期页码 152-159 doi: 10.1007/s11708-009-0017-x

摘要： 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.

关键词： 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

《机械工程前沿（英文）》 2007年第2卷第4期页码 399-403 doi: 10.1007/s11465-007-0069-8

摘要： 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.

关键词： dangerous forming method different hanger forming

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Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

《化学科学与工程前沿（英文）》 2022年第16卷第1期页码 1-3 doi: 10.1007/s11705-021-2134-y

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标题作者时间类型操作

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

C. SCHMIDT, J. ULRICH

期刊论文

Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from moleculardynamics simulations

期刊论文

styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive moleculardynamics simulations

期刊论文

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

期刊论文

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

期刊论文

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

期刊论文

Room temperature preparation of hydrazine-linked covalent organic frameworks coated capillaries for separation and determination of polycyclic aromatic hydrocarbons

期刊论文

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

Zhitian ZHANG

期刊论文

聚酰胺反渗透膜中水传递阻力的分子模拟——界面阻力和内部阻力

宋阳, 魏明杰, 徐放, 汪勇

期刊论文

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

期刊论文

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

Daniil Marinov

期刊论文