Ankitkumar Patel¹, Srivathsan Vasudevan^1,*, Satya Bulusu^2,*

CMC-Computers, Materials & Continua, Vol.80, No.3, pp. 3803-3818, 2024, DOI:10.32604/cmc.2024.052851

Abstract Molecular Dynamics (MD) simulation for computing Interatomic Potential (IAP) is a very important High-Performance Computing (HPC) application. MD simulation on particles of experimental relevance takes huge computation time, despite using an expensive high-end server. Heterogeneous computing, a combination of the Field Programmable Gate Array (FPGA) and a computer, is proposed as a solution to compute MD simulation efficiently. In such heterogeneous computation, communication between FPGA and Computer is necessary. One such MD simulation, explained in the paper, is the (Artificial Neural Network) ANN-based IAP computation of gold (Au₁₄₇ & Au₃₀₉) nanoparticles. MD simulation calculates the forces… More >

Haowei Hu^1,2,*, Qi Wang¹, Xinnuo Chen¹, Qin Li³, Mu Du⁴, Dong Niu^5,*

Frontiers in Heat and Mass Transfer, Vol.22, No.4, pp. 1245-1259, 2024, DOI:10.32604/fhmt.2024.054223

Abstract To investigate the microscopic mechanism underlying the influence of surface-chemical gradient on heat and mass recovery, a molecular dynamics model including droplet condensation and transport process has been developed to examine heat and mass recovery performance. This work aimed at identify optimal conditions for enhancing heat and mass recovery through the combination of wettability gradient and nanopore transport. For comprehensive analysis, the structure in the simulation was categorized into three distinct groups: a homogeneous structure, a small wettability gradient, and a large wettability gradient. The homogeneous surface demonstrated low efficiency in heat and mass transfer, More >

Haowei Hu^1,2,*, Xinnuo Chen¹, Qi Wang¹, Qin Li³, Dong Niu⁴, Mu Du^5,*

Frontiers in Heat and Mass Transfer, Vol.22, No.4, pp. 1071-1085, 2024, DOI:10.32604/fhmt.2024.054218

Abstract The self-driven behavior of droplets on a functionalized surface, coupled with wetting gradient and wedge patterns, is systematically investigated using molecular dynamics (MD) simulations. The effects of key factors, including wedge angle, wettability, and wetting gradient, on the droplet self-driving effect is revealed from the nanoscale. Results indicate that the maximum velocity of droplets on hydrophobic wedge-shaped surfaces increases with the wedge angle, accompanied by a rapid attenuation of driving force; however, the average velocity decreases with the increased wedge angle. Conversely, droplet movement on hydrophilic wedge-shaped surfaces follows the opposite trend, particularly in terms… More >

Zhenzhen Liu, Hua Zhang^*, Zilong Wang, Yugang Zhao

Frontiers in Heat and Mass Transfer, Vol.22, No.4, pp. 1087-1105, 2024, DOI:10.32604/fhmt.2024.053851

Abstract The exploration of performance and prediction of environmentally friendly refrigerant physical properties represents a critical endeavor. Equilibrium molecular dynamics simulations were employed to investigate the density and transport properties of propane and ethane at ultra-low temperatures under evaporative pressure conditions. The results of the density simulation of the evaporation conditions of the blends proved the validity of the simulation method. Under identical temperature and pressure conditions, increasing the proportion of R170 in the refrigerant blends leads to a density decrease while the temperature range in which the gas-liquid phase transition occurs is lower. The analysis More >

Guowei Feng¹, Qing Li^2,3, Yang Wang^1,*, Nan Lin⁴, Sixi Zha¹, Hang Dong¹, Ping Chen⁵, Minjun Zheng⁶

FDMP-Fluid Dynamics & Materials Processing, Vol.20, No.9, pp. 2139-2161, 2024, DOI:10.32604/fdmp.2024.053941

Abstract High-density polyethylene (HDPE) pipes have gradually become the first choice for gas networks because of their excellent characteristics. As the use of pipes increases, there will unavoidably be a significant amount of waste generated when the pipes cease their operation life, which, if improperly handled, might result in major environmental contamination issues. In this study, the thermal degradation of polyethylene materials is simulated for different pressures (10, 50, 100, and 150 MPa) and temperatures (2300, 2500, 2700, and 2900 K) in the framework of Reactive Force Field (ReaxFF) molecular dynamics simulation. The main gas products,… More >

Junsong Xiong¹, Zhen Wang², Shaofan Li³, Xin Lai^1,*, Lisheng Liu^2,*, Xiang Liu²

CMES-Computer Modeling in Engineering & Sciences, Vol.141, No.1, pp. 151-169, 2024, DOI:10.32604/cmes.2024.053078

Abstract Natural convection is a heat transfer mechanism driven by temperature or density differences, leading to fluid motion without external influence. It occurs in various natural and engineering phenomena, influencing heat transfer, climate, and fluid mixing in industrial processes. This work aims to use the Updated Lagrangian Particle Hydrodynamics (ULPH) theory to address natural convection problems. The Navier-Stokes equation is discretized using second-order nonlocal differential operators, allowing a direct solution of the Laplace operator for temperature in the energy equation. Various numerical simulations, including cases such as natural convection in square cavities and two concentric cylinders, More >

Zhen Wang¹, Junsong Xiong¹, Shaofan Li², Xin Lai^1,3,*, Xiang Liu³, Lisheng Liu^1,*

CMES-Computer Modeling in Engineering & Sciences, Vol.141, No.1, pp. 491-523, 2024, DOI:10.32604/cmes.2024.052923

Abstract A fluid-structure interaction approach is proposed in this paper based on Non-Ordinary State-Based Peridynamics (NOSB-PD) and Updated Lagrangian Particle Hydrodynamics (ULPH) to simulate the fluid-structure interaction problem with large geometric deformation and material failure and solve the fluid-structure interaction problem of Newtonian fluid. In the coupled framework, the NOSB-PD theory describes the deformation and fracture of the solid material structure. ULPH is applied to describe the flow of Newtonian fluids due to its advantages in computational accuracy. The framework utilizes the advantages of NOSB-PD theory for solving discontinuous problems and ULPH theory for solving fluid… More >

Guochen Xu^*

FDMP-Fluid Dynamics & Materials Processing, Vol.20, No.8, pp. 1915-1924, 2024, DOI:10.32604/fdmp.2024.048337

Abstract Microscopic pore structure in continental shale oil reservoirs is characterized by small pore throats and complex micro-structures. The adsorption behavior of hydrocarbons on the pore walls exhibits unique physical and chemical properties. Therefore, studying the adsorption morphology of hydrocarbon components in nanometer-sized pores and clarifying the exploitation limits of shale oil at the microscopic level are of great practical significance for the efficient development of continental shale oil. In this study, molecular dynamics simulations were employed to investigate the adsorption characteristics of various single-component shale oils in inorganic quartz fissures, and the influence of pore… More >

Aleksandr Poluyanov^*, Ilya Kolesnichenko

FDMP-Fluid Dynamics & Materials Processing, Vol.20, No.7, pp. 1553-1563, 2024, DOI:10.32604/fdmp.2024.050165

Abstract The article presents an experimental study on the flow of an eutectic gallium alloy in a cylindrical cell, which is placed in an alternating magnetic field. The magnetic field is generated by a coil connected to an alternating current source. The coil is located at a fixed height in such a way that its plane is perpendicular to the gravity vector, which in turn is parallel to the axis of the cylinder. The position of the cylinder can vary in height with respect to the coil. The forced flow of the considered electrically conductive liquid… More > Graphic Abstract

Bo Hui^1,2,*, Shengneng Zhu², Sijun Su², Wenjuan Li²

Frontiers in Heat and Mass Transfer, Vol.22, No.3, pp. 855-868, 2024, DOI:10.32604/fhmt.2024.051387

Abstract The structure of the concave-convex plates has proven to be crucial in optimizing the internal flow characteristics of the electrolyzer for hydrogen production. This paper investigates the impact of the gradual expansion angle of the inlet channel on the internal flow field of alkaline electrolyzers. The flow distribution characteristics of concave-convex plates with different inlet angle structures in the electrolytic cell is discussed. Besides, the system with internal heat source is studied. The results indicate that a moderate gradual expansion angle is beneficial for enhancing fluid uniformity. However, an excessively large gradual expansion angle may More > Graphic Abstract