Yan liu¹, Chuanlong Xu¹, Xiaobao Tian¹, Wentao Jiang¹, Qingyuan Wang¹, Haidong Fan^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.25, No.2, pp. 1-1, 2023, DOI:10.32604/icces.2023.09982

Abstract Zirconium alloys were widely used as fuel cladding in nuclear reactors. Stacking fault pyramid (SFP) is an irradiation-induced defect in zirconium. In this work, the formation process of SFP from a hexagonal vacancy plate on basal plane is studied by molecular dynamics (MD) simulations. The results show that, during the SFP formation from a basal vacancy plate, the dislocation is firstly dissociated into two partial dislocations and . The former one resides on the basal plane, while the latter one glides on the first-order pyramidal plane. The partials on adjacent pyramidal planes… More >

Zikun Li¹, Jing Tang¹, Xiaobao Tian¹, Qingyuan Wang¹, Wentao Jiang¹, Haidong Fan^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.25, No.2, pp. 1-1, 2023, DOI:10.32604/icces.2023.09968

Abstract Magnesium is a lightweight structural metal but the industrial application is limited by its poor intrinsic ductility. Pyramidal dislocations are believed to be responsible for the ductility enhancement whereas the dislocation plasticity of magnesium was not well studied, especially the pyramidal dislocations. In this work, molecular dynamics simulations were performed to investigate the pyramidal disloation behaviors including the decomposition of pyramidal dislocations on both pyramidal-I and pyramidal-II planes and the interactions between themselves and other dislocations in Mg. The pyramidal-I dislocations are decomposed into and dislocations under shear stress at 0-400K, which all reside on basal plane.… More >

MOHAMAD ZULKEFLEE SABRI¹, JOANNA BOJARSKA², FAI-CHU WONG^3,4, TSUN-THAI CHAI^3,4,*

BIOCELL, Vol.47, No.8, pp. 1727-1742, 2023, DOI:10.32604/biocell.2023.029272

Abstract Molecular dynamics (MD) simulation is a computational technique that analyzes the movement of a system of particles over a given period. MD can provide detailed information about the fluctuations and conformational changes of biomolecules at the atomic level over time. In recent years, MD has been widely applied to the discovery of peptides and peptide-like molecules that may serve as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) inhibitors. This review summarizes recent advances in such explorations, focusing on four protein targets: angiotensin-converting enzyme 2 (ACE2), spike protein (S protein), main protease (M^pro), and papain-like protease (PL^pro). These four proteins are… More > Graphic Abstract

Yongbin Zhang^*

Frontiers in Heat and Mass Transfer, Vol.8, pp. 1-7, 2017, DOI:10.5098/hmt.8.19

Abstract This paper reviews the models for the fluid flow in micro/nano channels developed previously. These models include the full MDS (molecular dynamics simulation) model, the quasi-continuum model, the modified Navier-Stokes equation model, the dissipative particle dynamics method, the lattice Boltzman method, the multiscale hybrid model and the flow factor approach model. It was pointed out that most of the models have their own imperfections like huge time and computer storage consumption for simulating a system of realistic size or inaccuracy because of the model limitation. It was also mentioned that the most challenging is to develop efficient models for simulating… 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 of cooling water channel. The… More >

Hengjiao Gao¹, Yuqing Xiong^1,*, Kaifeng Zhang¹, Shengzhu Cao¹, Mingtai Hu¹, Yi Li¹, Ping Zhang², Xiaoli Liu³

Journal of Renewable Materials, Vol.11, No.4, pp. 1715-1729, 2023, DOI:10.32604/jrm.2022.024023

Abstract The interface properties of Fe(101)/zinc silicate modified by organo-siloxane (KH-570) was studied by using the method of molecular dynamics simulation. By calculating the temperature and energy fluctuation of equilibrium state, equilibrium concentration distribution, MSD of layer and different groups, and interaction energy of two interface models, the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale. It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage (t < 20 ps). It can… More > Graphic Abstract

DIEGO MASONE^1,2,*

BIOCELL, Vol.47, No.1, pp. 1-14, 2023, DOI:10.32604/biocell.2023.024146

Abstract The inflexible concept of membrane curvature as an independent property of lipid structures is today obsolete. Lipid bilayers behave as many-body entities with emergent properties that depend on their interactions with the environment. In particular, proteins exert crucial actions on lipid molecules that ultimately condition the collective properties of the membranes. In this review, the potential of enhanced molecular dynamics to address cell-biology problems is discussed. The cases of membrane deformation, membrane fusion, and the fusion pore are analyzed from the perspective of the dimensionality reduction by collective variables. Coupled lipid-protein interactions as fundamental determinants of large membrane remodeling events… More >

Xiaoxia Liu^1,2,*

CMES-Computer Modeling in Engineering & Sciences, Vol.131, No.2, pp. 919-927, 2022, DOI:10.32604/cmes.2022.017756

Abstract Magnesium (Mg) and its composites have been widely used in different fields, but the mechanical properties and deformation mechanisms of polycrystalline Mg (polyMg) at the atomic scale are poorly understood. In this paper, the effects of grain size, temperature, and strain rate on the tensile properties of polyMg are explored and discussed by the Molecular dynamics (MD) simulation method. The calculated results showed that there exists a critical grain size of 10 nm for the mechanical properties of polyMg. The flow stress decreases with the increase of grain size if the average grain size is larger than 10 nm, which… More >

Nada M. Mostafa^1,5,#, Muhammad I. Ismail^2,#, Amr M. El-Araby³, Dina M. Bahgat¹, Ahmed M. Elissawy^1,5, Ahmed M. Mostafa⁴, Omayma A. Eldahshan^1,5,*, Abdel Nasser B. Singab^1,5,*

Phyton-International Journal of Experimental Botany, Vol.91, No.5, pp. 1089-1104, 2022, DOI:10.32604/phyton.2022.018239

Abstract Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individuals. The primary treatment is either supportive or symptomatic. Natural products have an important role in the development of various drugs. Thus, screening of natural compounds with reported antiviral activities can lead to the discovery of potential inhibitory entities against coronaviruses. In the current study, an in-silico molecular docking experiment was conducted on the effects of some of these natural antiviral phytoconstituents, (e.g., procyanidin B2, theaflavin, quercetin, ellagic… More >

Reza Khademi Zahedi¹, Naif Alajlan², Hooman Khademi Zahedi³, Timon Rabczuk^2,*

CMC-Computers, Materials & Continua, Vol.70, No.3, pp. 4635-4655, 2022, DOI:10.32604/cmc.2022.017682

Abstract The outstanding thermal, optical, electrical and mechanical properties of molybdenum disolphide (MoS₂) heterostructures make them exceptional candidates for an extensive area of applications. Nevertheless, despite considerable technological and academic interest, there is presently a few information regarding the mechanical properties of these novel two-dimensional (2D) materials in the presence of the defects. In this manuscript, we performed extensive molecular dynamics simulations on pre-cracked and pre-notched all-molybdenum disolphide (MoS₂) heterostructure systems using ReaxFF force field. Therefore, we study the influence of several central-crack lengths and notch diameters on the mechanical response of 2H phase, 1T phase and composite 2H /1T MoS₂… More >