Energetic Analysis Research Articles

Computational prediction of novel two-dimensional tungsten nitride superconductors.

Transition metal nitrides are well-known 3D superconductor materials. However, there is a lack of knowledge related to their two-dimensional (2D) counterparts, which have several potential technological applications. 
In this work, we predict, using an evolutionary algorithm coupled with a first-principles approach, a set of novel 2D superconductive structures based on tungsten nitride. 
Through a systematic process including energetic and dynamical analysis, three thermodynamically stable compositions along with metastable compounds were studied in the following stoichiometries: W$_4$N$_2$, W$_2$N$_2$, and W$_2$N$_3$. Their superconductive temperature ($T_c$) values, estimated by means of the Eliashberg superconductive theory and the McMillan equation, range from 2.3 to 21.6 K, where the highest $T_c$ value corresponds to a W$_2$N$_3$ metastable hexagonal system. A systematic analysis of the structural, electronic, vibrational and electron-phonon properties, allowed us to recognize the variables that modulate the $T_c$ in theses systems. The superconductive behavior is strongly affected by changes in the nitrogen density of states at Fermi level, the electron-phonon coupling constant and the lattice symmetry. The present results aim to encourage further theoretical and experimental efforts over non fully explored superconductors in two dimensions.

Energetic and Exergetic Analysis of Multi-Energy Hybrid System Including Geothermal, Green Hydrogen, and Cold Energy Storage

Energetic and Exergetic Analysis of Multi-Energy Hybrid System Including Geothermal, Green Hydrogen, and Cold Energy Storage

The N–H⋯S hydrogen bonding pattern in trithiocyanuric acid in crystalline state: geometric, topological, and energetic analysis of trithiocyanuric acid cocrystals

N–H⋯S hydrogen bonding pattern.

Structural and energetic analysis of stabilizing indel mutations.

Amino acid insertions and deletions (indels) are among the most common protein mutations and necessitate changes to a protein's backbone geometry. Examining how indels affect protein folding stability (and especially how indels can increase stability) can help reveal the role of backbone energetics on stability and introduce new protein engineering strategies. Tsuboyama et al. measured folding stability for 57,698 single amino acid insertion or deletion mutants in 405 small domains, and this analysis identified 103 stabilizing mutants (ΔΔGunfolding > 1 kcal/mol). Here, we use computational modeling to analyze structural and energetic changes for these stabilizing indel mutants. We find that stabilizing indel mutations tend to have local structural effects and that stabilizing deletions (but less so insertions) are often found in regions of high backbone strain. We also find that stabilizing indels are typically correctly classified as stabilizing by the Rosetta energy function (which explicitly models backbone energetics), but not by an inverse folding (ESM-IF)-based analysis (Cagiada et al. 2024) which predicts absolute stability (ΔGunfolding).

MODELLING AND EXERGETIC TECHNO-ECONOMIC ANALYSIS OF A SYSTEM FOR HYDROGEN PRODUCTION FROM EMPTY BANANA FRUIT BUNCH

One of the most effective and reliable methods for generating hydrogen fuel using biomass is the gasification method. However, utilization of different biomass feedstock has the ability to withstand production of syngas which can be utilized for several applications. The study investigated the feasibility of hydrogen from Empty Banana Fruit Bunch (EBFB) biomass and the energetic techno-economic analyses of biomass gasification plant with a developed system simulation model aspen plus simulator V11. Five chemical reactions were used in production process and were simulated in ASPEN Plus simulator through biomass gasification method which aimed in removing C, CO, CO2, CH4, and H2O to convert them into hydrogen gas. However, the total exergy out divided by the total exergy in gives exergy efficiency. Hence, total exergy out subtracted from total exergy in depicts exergy destruction. The exego-economic method utilized in the exergo-economic analyses is the Specific Cost method (SPECO). The results affirmed that 80.465 kg/hr of H2 can be produced from 2000 kg/hr of empty banana fruit bunch at every 39.92 k.mol/hr mole flow of EBFB. However, at a temperature below 900 0C CO decreases, CO2 increases. Above 1000 0C, CO increases hence decreases CO2 emission. The system total exergy in, total exergy out, percentage exergy efficiency, and exergy destruction are 4534.77 kJ/kg, 3857.295 kJ/kg, 0.8506 %, and 677.475 kJ/kg. Hence, system exergy stream cost rate, component-related cost rate, component-related cost difference, and component exergoeconomic factor are 407527.644$/h 1555.57$/h, 0.5679%, and 0.9089% respectively. Further studies may concentrate on how to reduce CO through regulated temperature and pressure differences so as to increase the quantity of hydrogen production.

Energetic analysis of spreading of impacting drops on cold surfaces

Energetic analysis of spreading of impacting drops on cold surfaces

Kinetics and energetics of biodiesel oxidation stability: The impact of Uapaca kirkiana‐derived natural antioxidants

AbstractDespite considerable progress in understanding biodiesel autoxidation inhibition, the kinetics and energetics of the inhibition reactions involving natural antioxidants remain underexplored. Most existing research on natural antioxidants has focused on enhancing oxidation stability and other fuel properties. This study aimed to investigate the oxidative stability of croton biodiesel (CBD) and assess the kinetics and energetics of natural antioxidants derived from the roots, pulp, and fruit peels of the Uapaca kirkiana plant. The oxidation stability of biodiesel samples was assessed using the OXITEST method at temperatures of 90, 100, 110, and 120 °C. These tests enabled the calculation of kinetic parameters such as reaction rates and activation energies, crucial for understanding the inhibition role of antioxidants during oxidative degradation. Activation energy for antioxidant consumption, determined using the Arrhenius equation, was found to be 81.39 kJ mol−1 for fruit peel extracts, 77.73 kJ mol−1 for pulp extracts, and 63.85 kJ mol−1 for root bark extracts. The higher activation energy for fruit peel extracts suggests that they are more effective at preventing oxidation, especially under high‐temperature conditions. Enthalpy, entropy, and Gibbs free energy parameters were calculated using the Eyring equation, indicating a nonspontaneous endothermic process for the antioxidant samples. The study found an inverse relationship between antioxidant concentration and rate constants, demonstrating the antioxidants' effectiveness in slowing down the oxidation process. These kinetics and energetics analyses provide detailed insights into how antioxidants function, facilitating the optimization, selection, and validation of their efficiency in stabilizing biodiesel.

Kinetic study of the growth of PAHs from biphenyl with the assistance of phenylacetylene

Biphenyl is a crucial precursor to polycyclic aromatic hydrocarbons (PAHs), and phenylacetylene is an abundant product in aromatic hydrocarbons combustion. By exploring the reaction kinetics of phenylacetylene with biphenyl radicals, we further explore the novel hydrogen-abstraction phenylacetylene-addition (HAPaA) mechanism which is recently proposed to account for alternative mass growth pathways of PAHs. A combination of M06–2X/6–311+G(d,p) and PWPB95-D3/def2-QZVPP calculations were performed to construct the potential energy surfaces, and the rate coefficients were determined via solution of transition state theory based master equations. We demonstrate the capability of biphenyl species to grow with the assistance of phenylacetylene by unraveling the ring growth process of biphenyl radicals, establishing the main evolution routes of key intermediates, and quantifying the competition relationship between various channels. Energetic analysis and kinetic calculations demonstrate that the initial orientations of the reacting moieties do have a remarkable impact on the detailed kinetics of the entrance channels. However, the two adducts formed from initial additions achieve a rapid equilibrium because of the largest rate constants of the interconversion reactions between them, which counteracts the orientation effect on the overall kinetics. Further reaction pathways and corresponding products are related to the aryl radical position. Specifically, the aromatics of 4-phenylphenanthrene or phenanthrene, formed through cyclization reactions followed by hydrogen or phenyl eliminations, are preferred for the “armchair” type 2-biphenyl radical. In contrast, products featuring a triple bond generated through CH β-scission reactions are favored for the “free” type 3-biphenyl and 4-biphenyl radicals. The present research can serve as a good basis for further experimental and modeling studies of PAHs and soot formation.

(Invited) Evaluation of Oxygen Evolution Reaction Electrodes through Machine-Learning Analysis and in-Situ Electrochemical Spectroscopy

To enhance the catalysis of the oxygen evolution reaction (OER) at water electrolysis electrodes, it is imperative to eliminate the energy-consuming processes involved in multiple electron and proton transfer reactions. We propose employing a combination of machine-learning analysis of electrochemical activity and in-situ electrochemical Raman observation for the OER electrodes. The OER behavior can be categorized based on the contributions of Ni-OH and Ni-OOH, which serve as key OER intermediates. This information is utilized to elucidate the OER behavior through energetic and intermediate analyses. The presented study provides the direction for designing active OER catalysis in the future.

Energetic Analysis of Passive Solar Strategies for Residential Buildings with Extreme Summer Conditions

This study investigates the implementation of passive design strategies to improve the thermal environment in the extremely hot climates of Brazil, Portugal, and Turkey. Given the rising cooling demands due to climate change, optimizing energy efficiency in buildings is essential. Using the Trace 3D Plus v6.00.106 software, typical residential buildings for each country were simulated to assess various passive solutions, such as building orientation, wall and roof modifications, glazing optimization options, window-to-wall ratio (WTWR) reduction, shading, and natural ventilation. The findings highlight that Brazil experienced the higher discomfort temperatures compared to Mediterranean climates, with indoor air temperatures exceeding 28 ºC all year round and remaining between 34 ºC and 37 ºC for nearly 40% of the time. Building orientation had a minimal impact near the equator, while Mediterranean climates benefited from an up to 10% variation in energy demand. Thermal insulation combined with white exterior paint resulted in Şanlıurfa experiencing annual energy savings of up to 26%. Optimal roof solutions yielded a 19% demand reduction in Évora, while WTWR reduction and double-colored glazing achieved up to a 35% reduction in Évora and 19% in other regions. Combined strategies achieved energy demand reductions of 44% for Évora, 40% for Şanlıurfa, and 32% for Teresina. The study emphasizes the need for integrated, climate-specific passive solutions, showing their potential to enhance both energy efficiency and the thermal environment in residential buildings across diverse hot climates.

Synergistic Impact of Magnets and Fins in Solar Desalination: Energetic, Exergetic, Economic, and Environmental Analysis

This study investigates the effectiveness of combining magnets with parabolic and truncated fins in enhancing the distillation process of solar stills. The integration of magnets accelerated evaporation rates, while the fins increased the heat absorption area, resulting in improved output, vis-à-vis traditional solar stills. A comparative assessment revealed that the parabolic fin solar still (PFS) with magnets outperformed the truncated fin solar still (TCFS), producing 20%, 15%, and 16% more distillate at three different depths (1, 2, and 3 cm). The superior performance of the PFS is attributed to the magnetism of the water and the fins’ more extensive surface area for heat absorption. Efficiency measurements at a water depth of 1 cm showed that the PFS achieved the maximum energy and exergy efficiencies at 30.49% and 8.85%, respectively, compared with TCFS’s 25.23% and 6.22%. Economically, the PFS setup proved more feasible, with a 20.9% lower cost per liter of distilled water than TCFS. Additionally, the environmental impact assessment indicated a significant reduction in CO2 emissions, potentially generating revenues of approximately USD 1242.32 through carbon credits. These results reflect a considerable margin to enhance the efficiency of solar desalination through well-planned adjustments, which bodes well for the future of optimized solar distillation systems from an economic and environmental perspective.

A DFT Study of Band-Gap Tuning in 2D Black Phosphorus via Li+, Na+, Mg2+, and Ca2+ Ions.

Black phosphorus (BP) and its two-dimensional derivative (2D-BP) have garnered significant attention as promising anode materials for electrochemical energy storage devices, including next-generation fast-charging batteries. However, the interactions between BP and light metal ions, as well as how these interactions influence BP's electronic properties, remain poorly understood. Here, we employed density functional theory (DFT) to investigate the effects of monovalent (Li+ and Na+) and divalent (Mg2+ and Ca2+) ions on the valence electronic structure of 2D-BP. Molecular orbital analysis revealed that the adsorption of divalent cations can significantly reduce the band gap, suggesting an enhancement in charge transfer rates. In contrast, the adsorption of monovalent cations had minimal impact on the band gap, suggesting the preservation of 2D-BP's intrinsic electrical properties. Energetic and charge analyses indicated that the extent of charge transfer primarily governs the ability of ions to modulate 2D-BP's electronic structure, especially under high-pressure conditions where ions are in close proximity to the 2D-BP surface. Moreover, charge polarization calculations revealed that, compared with monovalent cations, divalent cations induced greater polarization, disrupting the symmetry of the pristine 2D-BP and further influencing its electronic characteristics. These findings provide a molecular-level understanding of how ion interactions influence 2D-BP's electronic properties during ion-intercalation processes, where ions are in close proximity to the 2D-BP surface. Moreover, the calculated diffusion barrier results revealed the potential of 2D-BP as an effective anode material for lithium-ion, sodium-ion, and magnesium-ion batteries, though its performance may be limited for calcium-ion batteries. By extending our understanding of interactions between ions and 2D-BP, this work contributes to the design of efficient and reliable energy storage technologies, particularly for the next-generation fast-charging batteries.

Energetic and exergetic analysis of an AE-T100 micro gas turbine system fuelled by partially cracked ammonia

Abstract In recent years, ammonia has gained attention as a fuel for power generation purposes, especially due to its chemical characteristics which ensure reaching the target of zero-carbon emissions. Ammonia is also a powerful hydrogen carrier, with a solid and consolidated production method based on the Haber-Bosh process. By exploiting the ease of transport of ammonia that is liquid at moderately low pressures and temperatures, it can be converted to hydrogen and nitrogen through a cracking reaction directly at the power production plant site. Moreover, to reduce greenhouse gas emissions (GHG) in the production energy sector, small-scale power generation systems are today gaining more attention. In this context, the use of partially cracked ammonia mixtures in micro gas turbine fields represents an interesting solution in the distributed generation sector. In this work, an energetic and exergetic analysis of an AE-T100 mGT fuelled by partially cracked ammonia mixtures is carried out. The analysis has been performed by varying the ammonia cracking percentage according to the maximum achievable conversion by exploiting the thermal energy contained in mGT exhaust gases. The whole system has been modeled in MATLAB/Simulink environment and it includes not only the turbine but also the ammonia conditioning system required to bring the ammonia at the condition imposed by the mGT. Moreover, a comparison with the mGT fuelled by conventional fuel is carried out both from a thermodynamic and exergetic point of view.

Structure-based design and disulfide stapling of interfacial cyclic peptidic inhibitors from thymic stromal lymphopoietin (TSLP) receptor to competitively target TSLP

Human thymic stromal lymphopoietin (TSLP) is a pro-inflammatory cytokine located at the top of inflammatory cascade that makes it a promising therapeutic target in allergic asthma. The cell surface receptor of TSLP is a heterodimer consisting of a TSLP receptor (TSLPR) and an interleukin-17 receptor α (IL-7Rα). The TSLPR subunit should be first added to the free TSLP to form a TSLPR/TSLP pre-complex, which further recruits the IL-7Rα subunit to obtain the final TSLPR/IL-7Rα/TSLP complex. Previous works have been focused on targeting the IL-7Rα-binding site of TSLP. Instead, we herein reported an attempt for rational design of cyclic peptidic inhibitors to competitively disrupt the TSLPR–TSLP interaction based on their complex crystal structure by integrating dynamics simulation and energetics analysis as well as experimental assays at molecular level. An interfacial peptide segment derived from the hotspots of TSLPR that cover a specific TSLP-binding site on the TSLPR interface, which is expected to natively form a U-shaped conformation recognized by TSLP and thus compete with the cognate TSLPR for TSLP. The eS4P peptide was further stapled by a disulfide bridge between different residue pairs across its two arms, thus separately resulting in its two stapled cyclic counterparts, i.e. eS4P[189–198] and eS4P[188–200] peptides. Circular dichroism characterized that the stapling can effectively constrain the peptide into a native-like U-shpared conformation in free state, thus largely minimizing the entropy penalty upon its binding to TSLP. Affinity assays revealed that the stapling can considerably improve the peptide binding potency to TSLP by 2.9-fold and 8.3-fold at molecular level. In addition, we further demonstrated that the potent eS4P[188–200] peptide has a good selectivity for its cognate TSLP over other four noncognate cytokines IL-2, IL-7, IL-13 and IL-22 that are relevant with the TSLP. In this respect, it is considered that the disulfide-stapled cyclic peptide-mediated blockade of TLSP inflammatory cascade may be a new and promising therapeutic strategy against allergic asthma.

Energetic, exergetic, and exergoeconomic analyses of beer wort production processes

Energy efficiency strategies in industrial breweries examine the inefficiency of thermal systems from a thermodynamic perspective. However, understanding the costs of inefficiencies in systems, including non-thermodynamic costs, requires exergoeconomics. This study examined wort production in a standard Tier-1 brewery from the tripod of energy, exergy, and exergoeconomics analyses to assess the performance of brewing sections and to pinpoint components that contributed the most to exergy destruction and product cost rate. The energy analyses for the production system showed that the total specific energy for processing 10.05 tons of brew grains to 346.98 hL high-gravity wort was (86 ± 1) MJ/hL at an operational energy efficiency of 30.35%. The exergetic analyses showed that the cumulative exergetic destruction was 3.2737 MW, with the brewhouse section contributing 89.25% of the system’s inefficiencies. Also, the analyses showed that the wort kettle (42.7911%), mash tun (10.8086%), preheater (10.0683%), whirlpool (8.3522%), and adjunct kettle (6.2705%) are the top five components with the highest rates of cumulative exergy destruction. The exergoeconomic analyses revealed that the cost rate of processing chilled wort was estimated to be 0.0681 USD/s per overall exergetic efficiency of 6.61%. The five most significant components are the wort kettle (53.70%), whirlpool (16.42%), mash filter (10.44%), mash tun (6.875%), and adjunct kettle (3.31%) based on the relative total cost increases for the production processes. Additionally, wet steam throttling resulted in a 2.51% increase in exergetic efficiency, a 1.60% drop in exergetic destruction rate, and a decrease in cost rates to 0.0675 USD/s.

Molecular and energetic analysis of the interaction and specificity of Maximin 3 with lipid membranes: In vitro and in silico assessments.

In this study, the interaction of antimicrobial peptide Maximin 3 (Max3) with three different lipid bilayer models was investigated to gain insight into its mechanism of action and membrane specificity. Bilayer perturbation assays using liposome calcein leakage dose-response curves revealed that Max3 is a selective membrane-active peptide. Dynamic light scattering recordings suggest that the peptide incorporates into the liposomal structure without producing a detergent effect. Langmuir monolayer compression assays confirmed the membrane inserting capacity of the peptide. Attenuated total reflection-Fourier transform infrared spectroscopy showed that the fingerprint signals of lipid phospholipid hydrophilic head groups and hydrophobic acyl chains are altered due to Max3-membrane interaction. On the other hand, all-atom molecular dynamics simulations (MDS) of the initial interaction with the membrane surface corroborated peptide-membrane selectivity. Peptide transmembrane MDS shed light on how the peptide differentially modifies lipid bilayer properties. Molecular mechanics Poisson-Boltzmann surface area calculations revealed a specific electrostatic interaction fingerprint of the peptide for each membrane model with which they were tested. The data generated from the in silico approach could account for some of the differences observed experimentally in the activity and selectivity of Max3.

Effective remediation of toxic metal ions (Cd(II), Pb(II), Hg(II), and Ba(II)) using mesoporous glauconite-based iron silicate nanorods: Experimental and theoretical studies

Glauconite minerals underwent an advanced exfoliation and scrolling process, yielding novel iron silicate nanorods (GRs) with increased surface area, reactivity, and improved physicochemical properties. These structures were introduced as superior adsorbents for the highly efficient adsorption of various toxic metal ions, such as Cd(II), Pb(II), Hg(II), and Ba(II). The GRs exhibited maximum adsorption capacities of 283 mg/g for Cd(II), 247 mg/g for Pb(II), 132.3 mg/g for Hg(II), and 165.2 mg/g for Ba(II). The adsorption properties of the GRs during the adsorption of these four metal ions were elucidated through traditional (Langmuir model) and advanced (monolayer model of single energy site) isotherm analyses. Advanced isotherm modeling revealed that the GR surface was saturated with numerous effective adsorption sites, with densities of 125 mg/g for Cd(II), 68.8 mg/g for Pb(II), 40.9 mg/g for Hg(II), and 57.9 mg/g for Ba(II). Moreover, each site could accommodate approximately four ions of the studied metals, which are vertically oriented and participate in multi-ionic adsorption reactions. Energetic analyses, whether based on classical models (Gaussian energy <8 kJ/mol) or advanced models (adsorption energy <40 kJ/mol), indicated that the adsorption processes are governed by physical mechanisms, including electrostatic attractions, van der Waals forces, and hydrogen bonding. Furthermore, thermodynamic assessments confirmed that the adsorption of these ions occurs through exothermic and spontaneous reactions.

Large-scale annotation of biochemically relevant pockets and tunnels in cognate enzyme–ligand complexes

Tunnels in enzymes with buried active sites are key structural features allowing the entry of substrates and the release of products, thus contributing to the catalytic efficiency. Targeting the bottlenecks of protein tunnels is also a powerful protein engineering strategy. However, the identification of functional tunnels in multiple protein structures is a non-trivial task that can only be addressed computationally. We present a pipeline integrating automated structural analysis with an in-house machine-learning predictor for the annotation of protein pockets, followed by the calculation of the energetics of ligand transport via biochemically relevant tunnels. A thorough validation using eight distinct molecular systems revealed that CaverDock analysis of ligand un/binding is on par with time-consuming molecular dynamics simulations, but much faster. The optimized and validated pipeline was applied to annotate more than 17,000 cognate enzyme–ligand complexes. Analysis of ligand un/binding energetics indicates that the top priority tunnel has the most favourable energies in 75% of cases. Moreover, energy profiles of cognate ligands revealed that a simple geometry analysis can correctly identify tunnel bottlenecks only in 50% of cases. Our study provides essential information for the interpretation of results from tunnel calculation and energy profiling in mechanistic enzymology and protein engineering. We formulated several simple rules allowing identification of biochemically relevant tunnels based on the binding pockets, tunnel geometry, and ligand transport energy profiles.Scientific contributionsThe pipeline introduced in this work allows for the detailed analysis of a large set of protein–ligand complexes, focusing on transport pathways. We are introducing a novel predictor for determining the relevance of binding pockets for tunnel calculation. For the first time in the field, we present a high-throughput energetic analysis of ligand binding and unbinding, showing that approximate methods for these simulations can identify additional mutagenesis hotspots in enzymes compared to purely geometrical methods. The predictor is included in the supplementary material and can also be accessed at https://github.com/Faranehhad/Large-Scale-Pocket-Tunnel-Annotation.git. The tunnel data calculated in this study has been made publicly available as part of the ChannelsDB 2.0 database, accessible at https://channelsdb2.biodata.ceitec.cz/.

Chemical-bonding and lattice-deformation mechanisms unifying the stability and diffusion trends of hydrogen in TiN and AlN polymorphs

The continuous development of hydrogen-permeation barriers (HPB) based on metal nitrides highly desires a generic unification of the key thermodynamic and kinetic mechanisms therein. This work employs first-principles calculations to study the stability and diffusion trends of H impurity in the rock-salt, wurtzite, and sphalerite phases of the prototypical TiN and AlN. The formation energies (Ef) of H at various interstitial and vacant sites in these nitrides are calculated, and the underlying chemical-bonding and lattice-deformation mechanisms are self-consistently revealed by the systematic structual, energetic, and electronic-structure analyses. This leads to the discovery of a generic volcanic trend of Ef in terms of the electron number on H (QH), which well portrays how the covalent-ionic H–N and H–metal bondings determine its stability in different atomistic environments. Then, the kinetic properties (e.g., potential barriers, diffusion coefficients, and isotope effects) of interstitial H in these nitrides are calculated, where the volcanic Ef–QH relationship is applied to better understand the joint contributions of chemical bonding and lattice deformation. Finally, the revealed mechanisms and volcanic Ef–QH relationship are generalized to successfully describe the behaviors of H in some important grain boundaries of c-TiN and c-AlN, including the Σ3{112}〈110〉 twin frequently observed in c-TiN and the Σ5{210}〈001〉 twin prototypical to many rock-salt materials. The widely varying hydrogen permeabilities measured in experiment on many nitride coatings are successfully explained, inspiring more useful chemical principles to guide the design of HPB coatings facing harsh environments with long-term reliability.

Austenite-martensite interfacial patterns and energy dissipation of phase transformation in Ni-Mn-Ga single crystal

The martensitic phase transformation occurs in Shape Memory Alloys (SMA) via the nucleation/propagation of the Austenite-Martensite interface (A-M interface), which is a transition region (domain) between the two coexisting phases. For providing compatibility, the transition region consists of various martensitic twin structures (laminates), forming different interfacial patterns, such as parallel laminates and branching laminates. Due to the energy accumulation in the interfacial structures (e.g., elastic mismatch and twin-boundary surface energy), the interfacial patterns should be relevant to the driving force (energy dissipation) and the associated kinetics of the phase transformation. In this paper, we adopt a special thermal loading, small-temperature-gradient “heating-cooling-reheating”, to control the A-M interface's forward and reverse propagation to generate different interfacial patterns in a Ni-Mn-Ga single crystal SMA with the observation on the twin structures (by optical microscope and SEM) and the InfraRed measurement on the temperature hysteresis of the interface propagation (for characterizing the thermal driving force). Simple energetic analysis indicates that the thermal driving force (energy dissipation) is directly related to the stored energy in the interfacial structure, particularly the large mismatch elastic energy near the habit plane. This study not only provides the details of the various interfacial patterns and their dependence on the loading path, but also indicates the driving force and the associated mechanism about the pattern evolution to understand the phase transformation process.