Research Article
Molecular Dynamics Simulations: Unraveling the Complexities of Chemical Reactions at the Atomic Level
Diriba Gonfa Tolasa*
Issue:
Volume 13, Issue 3, June 2025
Pages:
46-58
Received:
6 April 2025
Accepted:
19 April 2025
Published:
29 May 2025
Abstract: Molecular dynamics (MD) simulations have emerged as a cornerstone computational technique within the realms of chemistry and materials science, offering profound insights into the intricate behaviors of molecular systems at the atomic scale. By leveraging the principles of classical mechanics and statistical physics, MD simulations afford researchers a detailed, time-resolved perspective on the dynamical behavior of molecules, thereby facilitating the exploration of reaction mechanisms that often elude conventional experimental methodologies. This paper provides a comprehensive overview of the methodologies and diverse applications of molecular dynamics simulations in elucidating the complex processes that underpin chemical reactions. We delve into the fundamental principles of MD, encompassing force field parameterization, integration algorithms, and boundary conditions, underscoring their critical roles in accurately modeling molecular interactions. The selection of potential energy functions, including empirical force fields and abilities methods, is scrutinized, as it significantly impacts the fidelity of the simulations and the reliability of the resultant data. A notable advantage of MD simulations lies in their capacity to capture the temporal evolution of molecular systems, enabling the observation of transient states and intermediates that are pivotal in reaction pathways. Through the analysis of trajectory data, researchers can extract invaluable information regarding reaction coordinates, energy barriers, and the influence of solvent dynamics on reaction kinetics. Furthermore, advanced techniques such as umbrella sampling and meta dynamics are employed to enhance the exploration of conformational space, allowing for the investigation of rare events and transition states that are crucial in determining reaction outcomes. The applicability of MD simulations transcends traditional chemical reactions; they are instrumental in the investigation of biomolecule processes, catalysis, and materials design. For instance, the dynamics of enzyme-substrate interactions can be elucidated through MD, yielding insights into catalytic mechanisms and informing the design of more efficient catalysts. Similarly, the behavior of polymers and nanomaterial’s under varying conditions can be meticulously examined, paving the way for the development of novel materials with tailored properties.
Abstract: Molecular dynamics (MD) simulations have emerged as a cornerstone computational technique within the realms of chemistry and materials science, offering profound insights into the intricate behaviors of molecular systems at the atomic scale. By leveraging the principles of classical mechanics and statistical physics, MD simulations afford researche...
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Research Article
Thermal Vacuum Process of Dispersing Heterogeneous Materials
Volodymyr Kutovyi*
Issue:
Volume 13, Issue 3, June 2025
Pages:
59-67
Received:
9 May 2025
Accepted:
26 May 2025
Published:
30 June 2025
Abstract: The presented work examines physical processes in a thermal vacuum installation, which allow for the effective dispersion of heterogeneous materials within 15 seconds. An analysis of heat and mass transfer processes that affect the dispersion of heterogeneous materials been carried out. Calculations of the speed, frequency and wavelength in spiral heating element of the thermal vacuum installation been made for different angles of motion of material particles. It been established that the speed of motion of a material particle in the cavity of the heating element can be more than a thousand kilometers per second, and the temperature of a local pulsed steam explosion rises to tens of millions of degrees. The results of the study show that during thermal vacuum dispersion of heterogeneous materials, modified nanodispersed materials are formed, neutrinos and transparent glowing bubbles are observed, which appear unexpectedly and as if out of nowhere. The size of the bubbles is (4 ... 5) centimeter. The inner part of the bubble glows with a weak orange-violet color, and closer to the shell, blue color prevails. The reason for the formation of a transparent bubble, apparently, is a local powerful steam explosion with the appearance of a shock wave inside which there is a high temperature and pressure. At the same time, electrification of particles occurs. The voltage of static electrification can reach a value sufficient to tear electrons from atoms. Ionization occurs. At this time, a neutrino and a transparent bubble formed, a gas mixture arises.
Abstract: The presented work examines physical processes in a thermal vacuum installation, which allow for the effective dispersion of heterogeneous materials within 15 seconds. An analysis of heat and mass transfer processes that affect the dispersion of heterogeneous materials been carried out. Calculations of the speed, frequency and wavelength in spiral ...
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