相关论文: Can High-Temperature Reactions Be Described by a M…
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
Identifying minimum-energy paths (MEPs) is crucial for understanding chemical reaction mechanisms but remains computationally demanding. We introduce MEPIN, a scalable machine-learning method for efficiently predicting MEPs from reactant…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…
The free energy profile of a reaction can be estimated in a molecular-dynamics approach by imposing a mechanical constraint along a reaction coordinate (RC). Many recent studies have shown that the temperature can greatly influence the path…
Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) that discriminates between R and P, one can define a free-energy profile (FEP) as the logarithm of the…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
Understanding microstructural evolution under extreme thermal conditions is essential for advancing metal additive manufacturing (AM). This work demonstrates the feasibility of employing micro-electro-mechanical system (MEMS) heating…
We present in this paper the main structural features and enthalpy details for the energy profiles of the title reactions, both for the exothermic (forward) path to NH$_{3}$ formation and for the endothermic (reverse) reaction to…
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and…
We apply the minimum energy paths (MEPs) approach to study the helix unwinding transition in chiral nematic liquid crystals. A mechanism of the transition is determined by a MEP passing through a first order saddle point on the free energy…
Mapping reaction pathways and transition states (TS) is fundamental to chemistry but computationally expensive at scale. The minimum energy pathway (MEP) dictates reaction rates and mechanisms, yet recovering it via electronic-structure…
A model is presented for obtaining the step formation energy for metallic islands on (111) surfaces from Monte Carlo simulations. This model is applied to homo (Cu/Cu(111), Ag/Ag(111)) and heteroepitaxy (Ag/Pt(111)) systems. The embedded…
The mechanical and thermal performance of high-entropy ceramics are critical to their use in extreme conditions. However, the vast composition space of high-entropy ceramic significantly hinders their development with desired mechanical and…
We present an efficient algorithm for calculating the minimum energy path (MEP) and energy barriers between local minima on a multidimensional potential energy surface (PES). Such paths play a central role in the understanding of transition…
Design and operation of advanced reactors such as fuel reformers require reliable micro-kinetic models that capture the dynamics of the reaction. The negative temperature coefficient phenomenon causes a reduction in mixture temperature for…
Understanding the mechanisms of explosions is important for minimizing devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this…
The Earth, like other planets with a relatively thick atmosphere, is not locally in radiative equilibrium and the transport of energy by the geophysical fluids (atmosphere and ocean) plays a fundamental role in determining its climate.…
Many algorithms for finding reaction pathways require an initial estimate of the minimum energy path (MEP). Most estimation methods use a variational approach and thus must be seeded from an even simpler path, such as one generated by…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…