Abbas Zarenezhad Ashkezari1, Nitasha Adavoodi Jolfaei2, Niyusha Adavoodi Jolfaei3, Maboud Hekmatifar4, Davood Toghraie4, Roozbeh Sabetvand5, Sara Rostami6. 1. Department of Mechanical Engineering, Imam Khomeini Maritime University of Nowshahr, Nowshahr, Iran. 2. PES college of Pharmacy, Bengaluru, Karnatka, India. 3. Department of pharmaceutical sciences, KLE college of Pharmacy, 2nd block, Rajajinagar, Bengaluru, Karnatka, India. 4. Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Iran. 5. Department of Energy Engineering and Physics, Faculty of Condensed Matter Physics, Amirkabir University of Technology, Tehran, Iran. 6. Laboratory of Magnetism and Magnetic Materials, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam; Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam. Electronic address: sara.rostami@tdtu.edu.vn.
Abstract
BACKGROUND AND OBJECTIVE: Human serum albumin (HSA) controls the flow of numerous chemical structures and molecules in the cardiovascular system. So, thermal conductivity of this atomic compound is important in medicinal applications. METHODS: In this work, the thermal conductivity of HSA is calculated with equilibrium/non-equilibrium molecular dynamic approaches. In these methods each HSA molecule is exactly represented by C, N, O and S atoms and their implemented dreiding potential. Finally by using Green-Kubo and Fourier's law the thermal conductivity of HSA/H2O mixture is calculated. RESULTS: Our calculated rates for thermal conductivity via equilibrium/non-equilibrium molecular dynamics methods are 0.496 W/m K and 0.448 W/m K, respectively. The calculated thermal conductivity for this structure was very close to the thermal conductivity calculated for water molecules which were reported by other research groups. Furthermore our simulated structures show that thermal conductivity of HAS/H2O mixtures has inverse relation with HAS molecules numbers and temperature of simulated atomic structures. CONCLUSIONS: Comparing thermal conductivity from equilibrium/non-equilibrium molecular dynamics methods for HAS/H2O shows that EMD and NEMD results are reliable and EMD calculated results are higher than NEMD results.
BACKGROUND AND OBJECTIVE:Humanserum albumin (HSA) controls the flow of numerous chemical structures and molecules in the cardiovascular system. So, thermal conductivity of this atomic compound is important in medicinal applications. METHODS: In this work, the thermal conductivity of HSA is calculated with equilibrium/non-equilibrium molecular dynamic approaches. In these methods each HSA molecule is exactly represented by C, N, O and S atoms and their implemented dreiding potential. Finally by using Green-Kubo and Fourier's law the thermal conductivity of HSA/H2O mixture is calculated. RESULTS: Our calculated rates for thermal conductivity via equilibrium/non-equilibrium molecular dynamics methods are 0.496 W/m K and 0.448 W/m K, respectively. The calculated thermal conductivity for this structure was very close to the thermal conductivity calculated for water molecules which were reported by other research groups. Furthermore our simulated structures show that thermal conductivity of HAS/H2O mixtures has inverse relation with HAS molecules numbers and temperature of simulated atomic structures. CONCLUSIONS: Comparing thermal conductivity from equilibrium/non-equilibrium molecular dynamics methods for HAS/H2O shows that EMD and NEMD results are reliable and EMD calculated results are higher than NEMD results.