A major challenge facing tumour treatment procedures, including hyperthermia, is the inadequate modelling of the bio-heat transfer process. Therefore, an accurate mathematical bio-heat transfer model has to precisely quantify the temperature distribution within a complex geometry of a tumour tissue, in order to help optimize unwanted side effects for patients and minimize (avoid) collateral tissue damage. This study examines the three-dimensional molecular dynamics (MDs) simulation of a Lennard-Jones fluid in the hope of contributing to the understanding of the propagation of a thermal wave in fluids causing phase change i.e. irreversible gelation. It is intended to establish, from such information, a useful benchmark for application to large scale phenomena involving macro scale heat transfer. Specifically, this study examines assemblies of N particles (N = 500 atoms) and analyses the microscopic simulation of double well interaction with permanent molecular bond formation at various temperatures within the range 1–2.5Kb/εT. The dynamics of the fluid is also being studied under the influence of a temperature gradient, dt/dx, where neighbouring particles (i.e. atoms/molecules) are randomly linked by permanent bonds to form clusters of different sizes. The atomic/molecular model consist of an isothermal source and sink whose particles are linked by springs to lattice sites to avoid melting, and a bulk of 500 atoms/molecules in the middle representing the Lennard-Jones fluid. Then, this study simulates the energy propagation following the temperature gradient between the heat source and heat sink at T1 = 2.5 and T2 = 1.5 respectively. The potential equation involved in this study is given by the Finitely Extensible Non Elastic (FENE) and Lennard-Jones (LJ) interaction potential. It is observed that the atoms of the bulk start to form a large cluster (∼ 300 atoms) with long time of simulation estimated by 106 time steps where τ = SQRT(ε/mσ2) and Δt = 10−3. It is also obtained that the potential energy of 13.65KbT across a barrier to establish permanent bonds giving rise to irreversible gel formation. All the parameters used in this study are expressed in Lennard-Jones units.

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