Aggregates Research Articles

Regulating Electrolyte Solvation Structures via Diluent-Solvent Interactions for Safe High-Voltage Lithium Metal Batteries.

Local high concentration electrolytes (LHCEs) have been proved to be one of the most promising systems to stabilize both high voltage cathodes and Li metal anode for next-generation batteries. However, the solvation structures and interactions among different species in LHCEs are still convoluted, which bottlenecks the further breakthrough on electrolyte development. Here, it is demonstrated that the hydrogen bonding interaction between diluent and solvent is crucial for the construction of LHCEs and corresponding interphase chemistries. The 2,2,2-trifluoroethyl trifluoromethane sulfonate (TFSF) is selected as diluent with the solvent dimethoxy-ethane (DME) to prepare a non-flammable LHCE for high voltage LMBs. This is first find that the hydrogen bonding interaction between TFSF and DME solvent tailors the electrolyte solvation structures by weakening the coordination of DME molecules to Li+ cations and allows more participation of anions in the first solvation shell, leading to the formation of aggregates (AGGs) clusters which are conducive to generating inorganic solid/cathodic electrolyte interphases (SEI/CEIs). The proposed TFSF based LHCE enables the Li||NCM811 (LiNi0.8Mn0.1O2) batteries to realize >80% capacity retention with a high average Coulombic efficiency of 99.8% for 230 cycles under aggressive conditions (NCM811 cathode: 3.4mAhcm-2, cut-off voltage: 4.4V, and 20µm Li foil).

Designing Localized High Concentration Electrolytes Based on Fluorinated Solvents for Lithium-Ion Batteries

Reduction at the anode can affect electrolyte decomposition, solid electrolyte interphase (SEI) formation and growth, and thus the lithium solvation/de-solvation near the SEI, and ultimately lead to various perilous side reactions such as inactive lithium formation. Lithium ions solvated in the electrolyte solution along with salt anions diffuse towards the surface of the electrode. At the charged surface, these solvated ions can undertake different pathways leading to various reductive decomposition products to subsequently form the SEI. The transfer of electrons from the electrode to the salt anions form inorganic SEI products. The SEI layer gradually thickens during repeated charge/discharge cycles due to electron exposure to electrolyte or electrolyte diffusion to the anode surface. This gradual thickening of SEI layer decreases active lithium ions, solvents, and salts and increases cell resistance and lowers the cell capacity and Coulombic efficiency. Essentially, the choice of electrolytes has a significant influence on the formation of an SEI and its underlying chemical and mechanical properties. Optimizing the electrolytes is crucial for an SEI formation since the properties of the SEI significantly affect the lithium-ion batteries’ cyclability, life time, capacity retention, high power density, rate capability, and safety. One approach of stabilizing the SEI is to utilize an electrolyte with high concentration of salt, also known as High-Concentration Electrolytes (HCEs). This approach modifies the Li+ solvation structure to form contact ion pairs (CIP) and aggregates (AGG) while decreasing solvent-separated ion pairs (SSIPs) so that the salt anion, such as FSI-, is preferentially decomposed to form a robust LiF-rich SEI. LiF is considered a beneficial SEI component to block electron transport. By introducing a diluent (a non-solvating solvent) in the HCE to form Localized High Concentration Electrolyte (LHCE), the disadvantages of the HCE, such as low ionic conductivity, high viscosity and high cost, can be minimized while retaining the highly concentrated salt-solvent clusters as they are in the HCE. LHCEs based on fluorinated solvents and diluents can further stabilize the electrode-electrolyte interface. Recent studies showed that the presence of fluorine in the SEI, either in the form of simple inorganic fluorides (LiF) or organofluoro-moieties, brought positive impacts such as expanded electrochemical stability window and high ionic transport. Fluorinated solvents can shift the oxidation stability to a higher voltage compared to their nonfluorinated counterparts. Fluorinated electrolytes enable a high lithium plating Coulombic efficiency and suppresses lithium dendrite formation to a greater extent. In this work we focused on identifying the selection rules for the diluent for designing LHCEs to preserve or improve the local high salt concentration clusters to facilitate the formation of an inorganic rich anion derivative film on the anode as well as to enhance ionic conductivity to enable fast charging. Some of the important properties to consider while selecting a diluent are: - diluent molecules must offer little or no solubility to the salt so that they have minimal participation in the solvation clusters, they must be readily miscible with the solvating solvent so that they dissolve and remove some solvent molecules from the clusters; effectively increasing the salt concentration in the solvation clusters, diluents should be distributed on the periphery of salt-solvent clusters, diluents should have low viscosity, to reduce the overall viscosity of the formulated electrolyte, which in turn improves the ionic conductivity since the low viscosity of diluents allow for higher mobility of the ionic clusters. We analyzed LHCEs consisting of different diluents and diluent molar ratios in a comparative fashion to understand their properties in retaining or improving the structures of the high concentration salt-solvent clusters and improving ionic conductivity. We varied the diluent molar ratio to understand its relationship to increasing salt concentration gradients in the center of the solvent-salt clusters. We also analyzed the relationship between diluent molar ratio and ionic conductivity and found that an optimum diluent molar ratio exists for which the ionic conductivity can be maximized. Our findings serve as design guidelines for practical applications of LHCEs.

Structure optimization and electrolyte regulation boost K-storage performance of graphite anode

Modified graphite (MG) with rough edges and reduced crystal particles is developed via ball-milling treatment for commercializable K-storage anode. Importantly, rational electrolyte regulation significantly improves the reaction dynamics as well as reversibility of potassiation/depotassiation behaviors, resulting into a high and stable reversible capacity of 277 mA h g−1 at 200 mA g−1 after 250 cycles in the optimized 3 M KFSI/EC + DEC electrolyte. The enhanced K+-solvents interaction with aggregates (AGGs)-rich solvated structures is revealed to be responsible for the excellent K-storage performance. Furthermore, electrolyte flammability evaluation confirms the remarkably suppressed flammability of the optimized 3 M KFSI/EC + DEC, providing enough security for practical applications of PIBs.

Regulating Solvation Structures Enabled by the Mesoporous Material MCM-41 for Rechargeable Lithium Metal Batteries.

For developing the reversible lithium metal anode, constructing an ideal solid electrolyte interphase (SEI) by regulating the Li+ solvation structure is a powerful way to overcome the major obstacles of lithium dendrite and limited Coulombic efficiency (CE). Herein, spherical mesoporous molecular sieve MCM-41 nanoparticles are coated on a commercial PP separator and used to regulate the Li+ solvation structure for lithium metal batteries (LMBs). The regulated solvation structure exhibits an agminated state with more contact ion pairs (CIPs) and ionic aggregates (AGGs), which successfully construct a homogeneous inorganic-rich SEI in the lithium anode. Meanwhile, the regulated solvation structure weakens the interaction between the solvents and Li+, resulting in low Li+ desolvation energy and uniform Li deposition. Thus, a high CE (∼96.76%), dendrite-free Li anode, and stable Li plating/stripping cycling for approximately 1000 h are achieved in the regulated carbonate-based electrolyte without any additives. Therefore, regulating the Li+ solvation structure in the electrolyte by employing a mesoporous material is a forceful way to construct an ideal SEI and harness lithium metal.

A sulfolane-based high-voltage electrolyte with dispersed aggregates for 5 V batteries

High concentrated electrolytes (HCEs) and local high concentrated electrolytes (LHCEs) energize the development of high-energy density lithium batteries, which are attributed to the cation-anion aggregates (AGGs) formed at a high salt concentration that are favorable to form a robust inorganic-derived solid electrolyte interface (SEI) on the lithium surface. However, how to obtain more AGGs at a low salt concentration still faces great challenges. Herein, we report a dispersed AGG electrolyte (DAE) to enhance the content of AGGs at a common salt concentration via two steps: (1) LiPF6, which has a relatively weak dissociation in sulfolane, is chosen to form a large three-dimensional network structure (AGG clusters). (2) the dispersion of AGG clusters into smaller AGGs is achieved by adding hydrofloroether (HFE). By comparing a series of HFEs, we find that HFEs with long chains and high fluorination have a preferable ability to disperse AGGs. As a result, the electrolyte achieves 99.5% Coulomb efficiency and dendrite-free Li anode in LNMO||Li cells with 500 cycles at a high cutoff voltage of 4.95 V. This strategy provides a new way to develop electrolytes for next-generation high-performance batteries.

Tuning the Solvent Alkyl Chain to Tailor Electrolyte Solvation for Stable Li-Metal Batteries.

1,2-Dimethoxyethane (DME) has been considered as the most promising electrolyte solvent for Li-metal batteries (LMBs). However, challenges arise from insufficient Li Coulombic efficiency (CE) and poor anodic stability associated with DME-based electrolytes. Here, we proposed a rational molecular design methodology to tailor electrolyte solvation for stable LMBs, where shortening the middle alkyl chain of the solvent could reduce the chelation ability, while increasing the terminal alkyl chain of the solvent could increase the steric hindrance, affording a diethoxymethane (DEM) solvent with ultra-weak solvation ability. When serving as a single solvent for electrolyte, a peculiar solvation structure dominated by contact ion pairs (CIPs) and aggregates (AGGs) was achieved even at a regular salt concentration of 1 m, which gives rise to anion-derived interfacial chemistry. This illustrates an unprecedentedly high Li||Cu CE of 99.1% for a single-salt single-solvent (non-fluorinated) electrolyte at ∼1 m. Moreover, this 1 m DEM-based electrolyte also remarkably suppresses the anodic dissolution of Al current collectors and significantly improves the cycling performance of high-voltage cathodes. This work opens up new frontiers in engineering electrolytes toward stable LMBs with high energy densities.

Designing Anion-Derived Solid Electrolyte Interphase in a Siloxane-Based Electrolyte for Lithium-Metal Batteries.

The rational electrolyte design with weak solvation is regarded as an effective way to regulate the electrolyte/electrode interface (SEI) that profoundly affects the performance of Li-metal batteries. Herein, we propose a newly developed siloxane-based weakly solvating electrolyte (SiBE) with contact ion pairs (CIPs) or aggregates (AGGs) dominating the solution structure, which enables the dendrite-free Li deposition and long cycle stability of Li-metal batteries. By altering the combination of Li salts, the SiBE leads to the formation of an inorganic anion-derived solid electrolyte interphase, which is highly stable and Li+-conductive. Based on SiBE, the Li||LiFePO4 (LFP) full cell can stably cycle for 1000 cycles at a 2C rate with a capacity retention of 76.9%. Even with a limited Li-metal anode, it can maintain a capacity retention of 80% after 110 cycles with a high average Coulombic efficiency of 99.8%. This work reveals that siloxane can be a promising solvent to obtain weakly solvating electrolytes, which opens a new avenue for SEI composition regulation of Li-metal batteries.

A Novel Model of Emergency Demand Response Program for Optimal Aggregators’ Strategy

Demand response (DR) programs have been used for a variety of purposes. In this study, Emergency Demand Response Program (EDRP), as an incentive-based program, is used for peak clipping, managing the volatility and the increase of the electricity prices, monetizing consumers’ involuntary electricity outage and controlling the price in the day-ahead market. A market-driven model in the form of a combination of Diamond’s over-lapping generations (OLG) and Price Elasticity (PE) formulations is proposed for the aggregates (AGGs) by which they can manage their consumers’ demand at the peak hours and maximize the profit. Furthermore, maximizing the profit of the AGGs was performed by determining the optimal amount of demand while three technical constraints such as demand ceiling, relative risk aversion and incentive limits were also included in the proposed model. The profit function of the AGGs is considered in the form of the difference between the revenue and the cost. The problem is solved with taking into consideration the different rate of time preference and PE over a 24-hour period. The simulation results showed a successful performance of the proposed model from the considered economical and technical viewpoints.

Solvent-Diluent Interaction-Mediated Solvation Structure of Localized High-Concentration Electrolytes.

The latest developments of localized high-concentration electrolytes (LHCEs) shed light on stabilizing the high-energy-density lithium (Li) metal batteries. It is generally considered that the nonsolvating diluents introduced into the LHCEs improve the viscosity and wettability of high-concentration electrolytes (HCEs) without changing their inner solvation structures, thus maintaining the highly coordinated contact ion pairs (CIPs) and ionic aggregates (AGGs) of the precursor HCEs with limited free solvent numbers and high Coulombic efficiency (CE) of Li metal anodes. Herein, we show an unexpected effect of the diluent amount on the solvation structures of the LHCEs: as the diluent amount increases, the proportions of free solvent molecules and CIPs rise up simultaneously. The latter is probably due to the partial splits of the AGGs via the dipole-dipole interactions between the diluent and solvent molecules. Accordingly, a moderately diluted LHCE shows the best Coulombic efficiency of Li metal anodes (99.6%), compared with the precursor HCE (97.4%) or highly diluted LHCE (99.0%). This work reveals a new criterion of the LHCE chemical formulation for the designing of advanced electrolytes for high-energy-density batteries.

Evaluation of Recycled Materials as Aggregate of End Bearing Stone Columns: a Comparative Study

The object of this research is to compare the behavior of floating and end bearing stone columns made of recycled aggregates of building debris with natural aggregate. To do so, both types of stone columns were constructed by crushed concrete and crushed brick as recycled aggregates and compared with the same models made of gravel as natural aggregates. All the columns were constructed with the same size, density, and grading in a clay bed. To evaluate the initial quality of materials of the stone columns, the index tests were performed. The results of such tests illustrated the less resistance of recycled materials in comparison to the natural materials; On the contrary, according to the results of the index tests, crushed bricks are not recommended to construct stone columns. Despite the index tests, results of loading on a floating column filed with natural and recycled aggregate were approximately the same, but the bearing capacity of the end bearing column made of natural aggregates was higher than the same model made of recycled aggregates.

Recycled aggregates in constructions. A case of circular economy in Sardinia (Italy)

Recycled aggregates in constructions. A case of circular economy in Sardinia (Italy)

Optimization of the concrete through the addition of nanosilice, using aggregates of the cantera de Añashuayco de Arequipa

El presente trabajo de investigacion se desarrolla haciendo uso del estudio experimental para evaluar el concreto elaborado con agregados de la cantera de Anashuayco (Peru) con adicion de Nanosilice que contiene nanoparticulas micro finas de dioxido de silice amorfa (Si O 2 ). La Nanosilice posee propiedades puzolanicas que al contacto con agua reacciona con el cemento hidratado para formar mas particulas de C-S-H (GEL), el cual reduce la porosidad rellenado parcialmente los poros para refinar la estructura y por consiguiente nos da una mayor resistencia a la compresion. Las recomendaciones de este estudio es implementar la construccion de viviendas de baja altura y bajo costo. Las propiedades de microestructura de la pasta de cemento se mejoran con la adicion de nanosilice. Las nanoparticulas tienen areas superficiales especificas elevadas, y sus superficies son muy activas; una reaccion puzolanica intensa entre la nanosilice y el CH, acelerarian las reacciones puzolanas entre SIO 2 y moleculas de agua. Por lo tanto, a menor volumen de poros, resulta en una mayor resistencia a la comprension y una capacidad de absorcion de agua de las pastas modificadas con nanosilice. El volumen de los poros se redujo junto con el aumento de la dosis de Nanosilice. La mezcla de cemento y arena sin nanosilice despues de 7 dias de curado, muestra una estructura porosa

A proposal for an approach for meso scale modeling for concrete based on rigid body spring model

Existing meso-scale models of concrete need to refine the mesh grids of aggregate and cement mortar, which may greatly reduce the computational efficiency. To overcome this problem, a novel meso-scale modeling strategy, which is based on rigid body spring method and Voronoi diagram, is proposed in this study to establish the meso-scale model of concrete. Firstly, establish numerical aggregate models according to user-defined programs. Circle aggregates are adopted due to their high efficiency in generation and packing process, and the grading of aggregate are determined according to the distribution curve proposed by Full and Thompson; Secondly, extract the centroids of aggregates, and then develop the Voronoi diagram in which aggregate centroids are defined as initial scatters; Finally, establish the rigid body spring model for concrete based on the Voronoi diagram. Aggregates are represented by rigid blocks, and assumed to be unbreakable. Cement mortar is concentrated into the interface between adjacent blocks and represented by two uniform springs. The number of grids is consistent with that of aggregates in specimens, and no mesh-refinement of aggregates and cement mortar is required. The accuracy and efficiency of the proposed modeling strategy are firstly identified by comparing the numerical results with the experimental ones, and then the applicability of the proposed strategy with different volume percentage occupied by aggregates is investigated.

Effect of pumice powder and artificial lightweight fine aggregate on self-compacting mortar

An experimental program was conducted to investigate the fresh properties, mechanical properties and durability characteristics of the self-compacting mortars (SCM) produced with pumice powder and Artificial Lightweight Fine Aggregate (aLWFA). aLWFA was produced by using fly ash. A total of 16 different mixtures were designed with a constant water-binder ratio of 0.37, in which natural sands were partially replaced with aLWFA and pumice powder at different volume fractions of 5%, 10% and 15%. The artificial lightweight aggregates used in this study were manufactured through cold bonding pelletisation of 90% of class-F fly ash and 10% of Portland cement in a tilted pan with an ambient temperature and moisture content. Flowability tests were conducted on the fresh mortar mixtures beforehand, to determine the self-compacting characteristics on the basis of EFNARC. To determine the conformity of the fresh mortar characteristics with the standards, mini-slump and mini-V-funnel tests were carried out. Hardened state tests were conducted after 7, 28 and 56 days to determine the flexural strength and axial compressive strength respectively. Durability, sorptivity, permeability and density tests were conducted at the end of 28 days of curing time. The test results showed that the pumice powder replacement improved both the fresh state and the hardened state characteristics of the mortar and the optimum mixture ratio was determined as 15%, considering other studies in the literature. In the aLWFA mixtures used, the mechanical and durability characteristics of the modified compositions were very close to the control mixture. It is concluded in this study that mixtures with pumice powder replacement eliminated the negative effects of the aLWFA in the mortars and made a positive contribution.

Prediction of the dynamic properties in rubberized concrete

Throughout the previous years, many efforts focused on incorporating non-biodegradable wastes as a partial replacement and sustainable alternative for natural aggregates in cement-based materials. Currently, rubberized concrete is considered one of the most important green concrete materials produced by replacing natural aggregates with rubber particles from old tires in a concrete mixture. The main benefits of this material, in addition to its importance in sustainability and waste management, comes from the ability of rubber to considerably damp vibrations, which, when used in reinforced concrete structures, can significantly enhance its energy dissipation and vibration behavior. Nowadays, the literature has many experimental findings that provide an interesting view of rubberized concrete's dynamic behavior. On the other hand, it still lacks research that collects, interprets, and numerically investigates these findings to provide some correlations and construct reliable prediction models for rubberized concrete's dynamic properties. Therefore, this study is intended to propose prediction approaches for the dynamic properties of rubberized concrete. As a part of the study, multiple linear regression and artificial neural networks will be used to create prediction models for dynamic modulus of elasticity, damping ratio, and natural frequency.

Effects of green manure planted in winter and straw returning on soil aggregates and organic matter functional groups in double cropping rice area.

To explore the mechanism of exogenous organic materials enhancing soil organic carbon and soil fertility, based on a long-term experiment located in Hengyang Red Soil Experimental Station, we examined the effects of winter green manure and straw returning patterns (CK, winter fallow; MV, winter Chinese milk vetch; S, early-season rice straw total returning; DS, early-season and late-season rice straw total returning; SMV, winter Chinese milk vetch + early-season rice straw total returning; DSMV, winter Chinese milk vetch + early-season and late-season rice straw total returning) on soil aggregates and organic functional groups. The results showed that the proportion of super aggregates (>2 mm) and macroaggregates (0.25-2 mm) in double cropping rice soil was the highest with a ratio of about 72.1%-81.8%, and the organic carbon content in the two kinds of aggregates was as high as 12.1-20.7 g·kg-1, accounting for 22.7%-59.0% of the total organic carbon. The main organic functional group in paddy soil was polysaccharides, followed by aliphatic carbon and aromatic carbon. The abundance of all those groups was affected by winter Chinese milk vetch growing and straw returning. Compared with other treatments, DSMV significantly increased the proportion of super aggregates (>2 mm) and macroaggregates (0.25-2 mm) and favored the accumulation of inert carbon such as aromatic carbon in the two kinds of aggregates. DSMV could enhance the stability of soil aggregates and organic matter, which had high potential in the real agricultural production.

Shake table testing of confined adobe masonry structures

Buildings made using the locally available clay materials are amongst the least expensive forms of construction in many developing countries, and therefore, widely popular in remote areas. It is despite the fact that these low-strength masonry structures are vulnerable to seismic forces. Since transporting imported materials like cement and steel in areas inaccessible by motorable roads is challenging and financially unviable. This paper presents, and experimentally investigates, adobe masonry structures that utilize the abundantly available local clay materials with moderate use of imported materials like cement, aggregates, and steel. Shake-table tests were performed on two 1:3 reduce-scaled adobe masonry models for experimental seismic testing and verification. The model AM1 was confined with vertical lightly reinforced concrete columns provided at all corners and reinforced concrete horizontal bands (i.e., tie beams) provided at sill, lintel, and eave levels. The model AM2 was confined only with the horizontal bands provided at sill, lintel, and eave levels. The models were subjected to sinusoidal base motions for studying the damage evolution and response of the model under dynamic lateral loading. The lateral force-deformation capacity curves for both models were developed and bi-linearized to compute the seismic response parameters: stiffness, strength, ductility, and response modification factor R. Seismic performance levels, story-drift, base shear coefficient, and the expected structural damages, were defined for both the models. Seismic performance assessment of the selected models was carried out using the lateral seismic force procedure to evaluate their safety in different seismic zones. The use of vertical columns in AM1 has shown a considerable increase in the lateral strength of the model in comparison to AM2. Although an R factor equal to 2.0 is recommended for both the models, AM1 has exhibited better seismic performance in all seismic zones due to its relatively high lateral strength in comparison to AM2.

Coal Fly Ash in Vietnam and its Application as a Lightweight Material

Each year in Vietnam, to operate the country's thermal power plants, it is necessary to utilize a large quantity of coal. The power plants then generate a large amount of coal fly ash (FA), which is a hazardous solid waste that can seriously affect the environment. There is an urgent need to develop appropriate solutions for treating or reusing the generated FA. In this study, the layout of coal-fired thermal power plants in Vietnam, as well as the country's coal use and FA emissions, are discussed. Research is reviewed on the potential applications of FA in Vietnam, along with related research from the past 20 y worldwide, and is found to demonstrate that the main application of FA is that of a geopolymer in construction, acting as a low-cost adsorbent that removes compounds, organic matter, emissions, metals, light aggregates, backfills, and auxiliary baselines, and synthesizes zeolites. On that basis, FA samples collected in the northern and southern regions of Vietnam were analyzed for their chemical compositions. The results determined that FA throughout Vietnam has the chemical composition, SiO2 + Al2O3 + Fe2O3 over 70 wt%. This is FA of classification F, according to TCVN 10302: 2014 (2014) and ASTM C618. This study concludes that the fly ash originating in Vietnam is suited to the production of porous, super-light materials with a high technical value, such as aerogels or aerogel composites. Such materials as these possess special properties such as a low density, high specific surface area or porosity, low thermal conductivity, sound insulation, low dielectric constant, low optical refractive index, or a high optical transmission capacity, elasticity, durability, or flexibility. The application of Vietnamese FA in the production of materials such as these is recommended by this paper, as a means of countering the environmental pollution problem of coal-fired thermal power plants and promoting the development of advanced materials in Vietnam.

Investigation of recently discovered common green opals from Anosy (Madagascar)

The physical, chemical and gemological properties of recently discovered common green opals from Anosy (South-Eastern Madagascar) have been investigated using different analytical methods such as standard optical and gemological analyzes, X-ray powder diffraction (XRPD), Scanning Electron Microscopy (SEM), Micro-Raman Spectroscopy and Laser Ablation Microprobe (LA-ICP-MS). Anosy opals have a yellowish green color with a light yellowish rim, translucent / opaque diaphaneity with greasy luster, red oxide spots and are inert to long and short wavelength UV radiation (366–254 nm). The values for refractive index and specific gravity range between 1.435–1.460 and 2.03-2.07, respectively. According to XRPD and Raman analyses, the opals are CT type with tridymite more abundant than cristobalite and also contain clay minerals (saponite). Iron and, subordinately, V and Cu appear the main chromophores that determine the green-yellowish color, while Ni and Cr are very subordinate. Other detected trace elements are Mg, Al, Ca, K, and Na. The high contents of Ba are noteworthy since this element is rarely reported in opals worldwide. SEM observations show three types of structures already observed in the CT opals: homogeneous and very fine microspheres, lepispheric cauliflower structures and globular aggregates of different sizes formed by laminae.

A Review on Structure Based Therapeutic Approach for Huntington Disease

Huntington disease (HD) is a fatal and progressive neurodegenerative disease that has affected the social and personal life of patients. The disease causes the most disturbing symptoms of chorea, which is characterized by uncontrolled body movements. HD patients are being treated by providing drugs that maintain neurotransmission balance and relieve chorea symptoms. HD has been associated with mutant Huntingtin protein (mHtt) with more than thirty-six polyQ stretches at N terminal of 34 kDaHtt protein. mHtt protein undergoes misfolding, which leads to accumulation of toxic mHtt aggregates in the brain. The phenomenon of protein aggregation initiates a cascade of events, eventually leading to endoplasmic reticulum (ER) stress and misregulated unfolding protein response (UPR). Different molecular targets have been identified from ER stress and UPR pathways for finding potential molecules that can treat HD. Overall, the mechanism causes structural transitions in mHtt, which can be controlled at the subatomic and molecular level by molecular dynamic simulations (MDS). The MDS strategies help to observe structural changes in the mHtt protein and association pattern between the protein and novel drug compounds. Hence, this study explains the journey of HD research to computational strategies and the scope of structural drug designing in psychologically disturbing Huntington’s disease.