Yang Li¹, Wenjing Zhou^1,*, Yonghai Zhang¹, Baojin Qi¹, Jinjia Wei^{1, 2, *}

The International Conference on Computational & Experimental Engineering and Sciences, Vol.22, No.3, pp. 151-151, 2019, DOI:10.32604/icces.2019.04982

Abstract Nucleation boiling is used in a wide range of engineering and science fields, such as electronics cooling, new energy and the microelectromechanical systems (MEMS) technology. Besides, a better understanding of the nucleation is fundmental significance for the application and enchcement of nucleation boiling in the traditional and modern high-tech industries. Unfortunately, due to the complexity of physical mechanisms in nanoscale and the limit of small scale, accurate experimentation of nucleation cannot be accomplished. Therefore, it is important to study the influence of solid properties on nucleation despite its general importance by performing molecular dynamics simulation… More >

Hsin-Yu Chen, Nien-Ti Tsou^*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.21, No.3, pp. 55-55, 2019, DOI:10.32604/icces.2019.05403

Abstract Shape memory alloys has been widely applied on actuators and medical devices. The transformation temperature and microstructural evolution play the crucial factors and dominate the behavior of shape memory alloys. In order to understand the influence of the composition of the Ni-Ti on the two factors, molecular dynamics (MD) is adopted to simulate the temperature-induced phase transformation in the current study. In addition, the results are post-processed by the martensite variant identification method. The method allows to reveal the detailed microstructural evolution and the volume fraction of each variant/phase in each case of the composition More >

Xiaoyue Yang¹, Shuang Xu^1,*, Qiwen Liu¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.21, No.3, pp. 49-49, 2019, DOI:10.32604/icces.2019.04889

Abstract In this study, molecular dynamics simulations were performed to study the uniaxial compression deformation of magnesium nanopillars with square and triangular surface notches. The generation and evolution process of internal defects of magnesium nanopillars was analyzed in detail. The results indicated that the triangular notches had little effect on the deformation behavior of magnesium nanopillars, and the governing mechanism of plastic deformation was the initiation and motion of pyramidal dislocations. As for magnesium nanopillars with square notches, the initial plastic deformation was mainly caused by the pyramidal slip. After the notches were closed, {10̅11} <10̅12> twins More >

Zhiyi Han¹, Yugai Huang^2,3, Xiaoqiang Xie¹, Ying Mei¹, Bin Gu^1,*

CMC-Computers, Materials & Continua, Vol.59, No.3, pp. 995-1003, 2019, DOI:10.32604/cmc.2019.02181

Abstract In ab initio molecular dynamics (AIMD) simulations of chemical reactions, it is important but difficult to identify the chemical species in the trajectory automatically and quickly. In this paper, based on the chemical graph theory, an algorithm for molecular species identification, according to the molecular coordinates and empirical bond length database, is presented. As an example, the chemical species in condensed glycine at room temperature are investigated with our algorithm in detail. The chemical species, including canonical and zwitterionic glycine, their protonated and de-protonated states, and the free protons, are all identified, counted and recorded correctly. More >

Wen-Jay Lee^1,*, Yu-Chien Lo², Anchen Yang³, Kuanpeng Chen³, Nan-Yow Chen³

CMES-Computer Modeling in Engineering & Sciences, Vol.120, No.2, pp. 293-304, 2019, DOI:10.32604/cmes.2019.06620

Abstract Different thickness of amorphous/nanocrystalline multi-layered structure can be used to modulate the strength and ductility of the composite materials. In this work, molecular dynamics simulations were conducted to study the thickness effect of nanocrystalline layer on mechanical properties and deformation behavior of the Cu₆₄Zr₃₆/Cu multi-layer structure. The stress-strain relationship, local stress, local strain, and deformation mechanism are investigated. The results reveal that the change of thickness of the crystalline layer significantly affects the mechanical properties and deformation behavior. As the strain at the elastic region, the amorphous Cu₆₄Zr₃₆ layer dominates the mechanical behavior, leading the fact More >

Deng Li¹, Shuwei Chang^1,*

CMES-Computer Modeling in Engineering & Sciences, Vol.120, No.2, pp. 305-318, 2019, DOI:10.32604/cmes.2019.06475

Abstract Mechanical force plays a critical role in the remodeling and degradation of cartilage tissues. The cartilage tissue generates, absorbs, and transmits mechanical force, enabling specific biological processes in our body. A moderate intensity mechanical force is necessary for cartilage tissue remodeling and the adaptation of biomechanical properties, but a high intensity mechanical force can lead to pathological degradation of cartilage tissue. However, the molecular mechanism of cartilage degradation is still unclear. We use full atomistic simulations with SMD simulations to investigate whether the magnitude of mechanical force affects the unbinding pathway of the MMP8-Aggrecan_IGD complex. More >

Hsin-Yu Chen¹, Nien-Ti Tsou^1,*

CMES-Computer Modeling in Engineering & Sciences, Vol.120, No.2, pp. 319-332, 2019, DOI:10.32604/cmes.2019.06447

Abstract Shape memory alloys has been widely applied on actuators and medical devices. The transformation temperature and microstructural evolution play two crucial factors and dominate the behavior of shape memory alloys. In order to understand the influence of the composition of the Ni-Ti alloys on the two factors, molecular dynamics was adopted to simulate the temperature-induced phase transformation. The results were post-processed by the martensite variant identification method. The method allows to reveal the detailed microstructural evolution of variants/phases in each case of the composition of Ni-Ti. Many features were found and having good agreement with More >

Lu Wang^1,2, Cuihhong Yang², Tong Liu³, Hongyan Wu^2,*

CMC-Computers, Materials & Continua, Vol.60, No.2, pp. 757-765, 2019, DOI:10.32604/cmc.2019.04499

Abstract Ab initio molecular-dynamics simulations have been used to investigate the liquid and amorphous Al94-xNi6Lax (x=3-9) alloys. Through calculating the pair distribution functions and partial coordination numbers, the structure and properties of these alloys are researched, which will help the design bulk metallic glass. The concentration of La atoms can affect the short-range order of Al94-xNi6Lax alloys, which is also studied in this calculation result. More >

Hong Hu^a,*, J. N. Chung^a,†

Frontiers in Heat and Mass Transfer, Vol.11, pp. 1-8, 2018, DOI:10.5098/hmt.11.24

Abstract A new architecture for absorption refrigeration systems (ARSs) that enables a significant enhancement of heat and mass transport processes has been proposed. This enhancement in performance is expected to translate into a significant reduction is size and cost of ARSs. The key innovation in the new approach is the use of ultrathin liquid films constrained by highly permeable nanostructured membranes. This approach enables far greater performance than those in the existing macroscale. For example, in the new absorber design, the thin film of LiBr solution is constrained by hydrophobic porous membranes and the inner wall… More >

Ning Li^{1, 2, 3}, Xiao Zhang^{1, 2}, Peiwen Li^{1, 2}, Hao Yang^{1, 2}, Chunfang Tong^{1, 2}, Shouqin Lü^{1, 2}, Yan Zhang^{1, 2}, Zhiyi Ye³, Jun Pan^{3, *}, Mian Long^{1, 2, *}

CMES-Computer Modeling in Engineering & Sciences, Vol.116, No.2, pp. 263-279, 2018, DOI:10.31614/cmes.2018.04079

Abstract Neutrophil (PMN) accumulation on liver sinusoidal endothelial cells (LSECs) is crucial to pathogen clearance and tissue damage in the liver sinusoids and controlled by a series of adhesion molecules expressed on the surface of PMNs and LSECs. The role of lymphocyte function-associated antigen-1 (LFA-1) and macrophage-1 antigen (Mac-1) in this process is still contentious. Here we compared the dynamic force spectra of the binding of β2 integrin to intercellular adhesion molecule-1 (ICAM-1) on LSECs using atomic force microscopy (AFM) and performed free and steered molecular dynamics (MD) simulations to analyze their structural bases of LFA-1-… More >